7-bromo-4-chloro-1-oxidoquinolin-1-ium;7-bromo-4-chloroquinolin-2-amine;7-bromo-4-chloroquinoline;7-bromo-1H-quinolin-4-one;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;7-(1H-pyrazol-5-yl)-4-N-(1H-pyrazol-5-ylmethyl)quinoline-2,4-diamine;2H-pyrrol-3-ylmethanamine

C88H85BBr4Cl4N20O6 — CID 167556219

About 7-bromo-4-chloro-1-oxidoquinolin-1-ium;7-bromo-4-chloroquinolin-2-amine;7-bromo-4-chloroquinoline;7-bromo-1H-quinolin-4-one;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;7-(1H-pyrazol-5-yl)-4-N-(1H-pyrazol-5-ylmethyl)quinoline-2,4-diamine;2H-pyrrol-3-ylmethanamine

7-bromo-4-chloro-1-oxidoquinolin-1-ium;7-bromo-4-chloroquinolin-2-amine;7-bromo-4-chloroquinoline;7-bromo-1H-quinolin-4-one;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;7-(1H-pyrazol-5-yl)-4-N-(1H-pyrazol-5-ylmethyl)quinoline-2,4-diamine;2H-pyrrol-3-ylmethanamine (PubChem CID 167556219) has the molecular formula C88H85BBr4Cl4N20O6 and a molecular weight of 1991.02 g/mol. Its IUPAC name is 7-bromo-4-chloro-1-oxidoquinolin-1-ium;7-bromo-4-chloroquinolin-2-amine;7-bromo-4-chloroquinoline;7-bromo-1H-quinolin-4-one;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;7-(1H-pyrazol-5-yl)-4-N-(1H-pyrazol-5-ylmethyl)quinoline-2,4-diamine;2H-pyrrol-3-ylmethanamine.

Molecular Properties

• Compound Name: 7-bromo-4-chloro-1-oxidoquinolin-1-ium;7-bromo-4-chloroquinolin-2-amine;7-bromo-4-chloroquinoline;7-bromo-1H-quinolin-4-one;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;7-(1H-pyrazol-5-yl)-4-N-(1H-pyrazol-5-ylmethyl)quinoline-2,4-diamine;2H-pyrrol-3-ylmethanamine
• PubChem CID: 167556219
• Molecular Formula: C88H85BBr4Cl4N20O6
• Molecular Weight: 1991.02 g/mol
• Exact Mass: 1984.25
• IUPAC Name: 7-bromo-4-chloro-1-oxidoquinolin-1-ium;7-bromo-4-chloroquinolin-2-amine;7-bromo-4-chloroquinoline;7-bromo-1H-quinolin-4-one;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;7-(1H-pyrazol-5-yl)-4-N-(1H-pyrazol-5-ylmethyl)quinoline-2,4-diamine;2H-pyrrol-3-ylmethanamine
• SMILES: CC1(C)OB(c2ccnn2C2CCCCO2)OC1(C)C.Clc1ccnc2cc(Br)ccc12.NCC1=CC=NC1.Nc1cc(Cl)c2ccc(-c3ccnn3C3CCCCO3)cc2n1.Nc1cc(Cl)c2ccc(Br)cc2n1.Nc1cc(NCc2ccn[nH]2)c2ccc(-c3ccn[nH]3)cc2n1.O=c1cc[nH]c2cc(Br)ccc12.[O-][n+]1ccc(Cl)c2ccc(Br)cc21
• InChI: InChI=1S/C17H17ClN4O.C16H15N7.C14H23BN2O3.C9H6BrClN2.C9H5BrClNO.C9H5BrClN.C9H6BrNO.C5H8N2/c18-13-10-16(19)21-14-9-11(4-5-12(13)14)15-6-7-20-22(15)17-3-1-2-8-23-17;17-16-8-14(18-9-11-3-5-19-22-11)12-2-1-10(7-15(12)21-16)13-4-6-20-23-13;1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12;10-5-1-2-6-7(11)4-9(12)13-8(6)3-5;10-6-1-2-7-8(11)3-4-12(13)9(7)5-6;10-6-1-2-7-8(11)3-4-12-9(7)5-6;10-6-1-2-7-8(5-6)11-4-3-9(7)12;6-3-5-1-2-7-4-5/h4-7,9-10,17H,1-3,8H2,(H2,19,21);1-8H,9H2,(H,19,22)(H,20,23)(H3,17,18,21);8-9,12H,5-7,10H2,1-4H3;1-4H,(H2,12,13);1-5H;1-5H;1-5H,(H,11,12);1-2H,3-4,6H2
• InChIKey: DAVVNJKWTCCGHB-UHFFFAOYSA-N
• XLogP: 20.48
• TPSA: 369.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 9
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1991.02
LogP ≤ 5	20.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-chloro-1-oxidoquinolin-1-ium;7-bromo-4-chloroquinolin-2-amine;7-bromo-4-chloroquinoline;7-bromo-1H-quinolin-4-one;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;7-(1H-pyrazol-5-yl)-4-N-(1H-pyrazol-5-ylmethyl)quinoline-2,4-diamine;2H-pyrrol-3-ylmethanamine?

The IUPAC name of 7-bromo-4-chloro-1-oxidoquinolin-1-ium;7-bromo-4-chloroquinolin-2-amine;7-bromo-4-chloroquinoline;7-bromo-1H-quinolin-4-one;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;7-(1H-pyrazol-5-yl)-4-N-(1H-pyrazol-5-ylmethyl)quinoline-2,4-diamine;2H-pyrrol-3-ylmethanamine (CID 167556219) is 7-bromo-4-chloro-1-oxidoquinolin-1-ium;7-bromo-4-chloroquinolin-2-amine;7-bromo-4-chloroquinoline;7-bromo-1H-quinolin-4-one;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;7-(1H-pyrazol-5-yl)-4-N-(1H-pyrazol-5-ylmethyl)quinoline-2,4-diamine;2H-pyrrol-3-ylmethanamine.

What is the SMILES notation for 7-bromo-4-chloro-1-oxidoquinolin-1-ium;7-bromo-4-chloroquinolin-2-amine;7-bromo-4-chloroquinoline;7-bromo-1H-quinolin-4-one;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;7-(1H-pyrazol-5-yl)-4-N-(1H-pyrazol-5-ylmethyl)quinoline-2,4-diamine;2H-pyrrol-3-ylmethanamine?

The canonical SMILES for 7-bromo-4-chloro-1-oxidoquinolin-1-ium;7-bromo-4-chloroquinolin-2-amine;7-bromo-4-chloroquinoline;7-bromo-1H-quinolin-4-one;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;7-(1H-pyrazol-5-yl)-4-N-(1H-pyrazol-5-ylmethyl)quinoline-2,4-diamine;2H-pyrrol-3-ylmethanamine is CC1(C)OB(c2ccnn2C2CCCCO2)OC1(C)C.Clc1ccnc2cc(Br)ccc12.NCC1=CC=NC1.Nc1cc(Cl)c2ccc(-c3ccnn3C3CCCCO3)cc2n1.Nc1cc(Cl)c2ccc(Br)cc2n1.Nc1cc(NCc2ccn[nH]2)c2ccc(-c3ccn[nH]3)cc2n1.O=c1cc[nH]c2cc(Br)ccc12.[O-][n+]1ccc(Cl)c2ccc(Br)cc21.

What is the InChIKey of 7-bromo-4-chloro-1-oxidoquinolin-1-ium;7-bromo-4-chloroquinolin-2-amine;7-bromo-4-chloroquinoline;7-bromo-1H-quinolin-4-one;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;7-(1H-pyrazol-5-yl)-4-N-(1H-pyrazol-5-ylmethyl)quinoline-2,4-diamine;2H-pyrrol-3-ylmethanamine?

The InChIKey is DAVVNJKWTCCGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O.C16H15N7.C14H23BN2O3.C9H6BrClN2.C9H5BrClNO.C9H5BrClN.C9H6BrNO.C5H8N2/c18-13-10-16(19)21-14-9-11(4-5-12(13)14)15-6-7-20-22(15)17-3-1-2-8-23-17;17-16-8-14(18-9-11-3-5-19-22-11)12-2-1-10(7-15(12)21-16)13-4-6-20-23-13;1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12;10-5-1-2-6-7(11)4-9(12)13-8(6)3-5;10-6-1-2-7-8(11)3-4-12(13)9(7)5-6;10-6-1-2-7-8(11)3-4-12-9(7)5-6;10-6-1-2-7-8(5-6)11-4-3-9(7)12;6-3-5-1-2-7-4-5/h4-7,9-10,17H,1-3,8H2,(H2,19,21);1-8H,9H2,(H,19,22)(H,20,23)(H3,17,18,21);8-9,12H,5-7,10H2,1-4H3;1-4H,(H2,12,13);1-5H;1-5H;1-5H,(H,11,12);1-2H,3-4,6H2.

What are the key properties of 7-bromo-4-chloro-1-oxidoquinolin-1-ium;7-bromo-4-chloroquinolin-2-amine;7-bromo-4-chloroquinoline;7-bromo-1H-quinolin-4-one;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;7-(1H-pyrazol-5-yl)-4-N-(1H-pyrazol-5-ylmethyl)quinoline-2,4-diamine;2H-pyrrol-3-ylmethanamine?

7-bromo-4-chloro-1-oxidoquinolin-1-ium;7-bromo-4-chloroquinolin-2-amine;7-bromo-4-chloroquinoline;7-bromo-1H-quinolin-4-one;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;7-(1H-pyrazol-5-yl)-4-N-(1H-pyrazol-5-ylmethyl)quinoline-2,4-diamine;2H-pyrrol-3-ylmethanamine has a molecular weight of 1991.02 g/mol, XLogP of 20.48, 9 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-4-chloro-1-oxidoquinolin-1-ium;7-bromo-4-chloroquinolin-2-amine;7-bromo-4-chloroquinoline;7-bromo-1H-quinolin-4-one;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;7-(1H-pyrazol-5-yl)-4-N-(1H-pyrazol-5-ylmethyl)quinoline-2,4-diamine;2H-pyrrol-3-ylmethanamine is sourced from PubChem (CID 167556219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).