2-chloro-3-nitropyridine;methyl-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]boronamidic acid;methyl-N-piperidin-4-ylboronamidic acid;1-(3-nitro-2-pyridinyl)piperidin-4-amine;N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-3-phenylprop-2-ynamide;oxolane;3-phenylprop-2-ynoic acid

C64H81B2ClN16O14 — CID 161247963

IUPAC2-chloro-3-nitropyridine;methyl-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]boronamidic acid;methyl-N-piperidin-4-ylboronamidic acid;1-(3-nitro-2-pyridinyl)piperidin-4-amine;N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-3-phenylprop-2-ynamide;oxolane;3-phenylprop-2-ynoic acid
SMILESC1CCOC1.CB(O)NC1CCN(c2ncccc2[N+](=O)[O-])CC1.CB(O)NC1CCNCC1.NC1CCN(c2ncccc2[N+](=O)[O-])CC1.O=C(C#Cc1ccccc1)NC1CCN(c2ncccc2[N+](=O)[O-])CC1.O=C(O)C#Cc1ccccc1.O=[N+]([O-])c1cccnc1Cl
InChIInChI=1S/C19H18N4O3.C11H17BN4O3.C10H14N4O2.C9H6O2.C6H15BN2O.C5H3ClN2O2.C4H8O/c24-18(9-8-15-5-2-1-3-6-15)21-16-10-13-22(14-11-16)19-17(23(25)26)7-4-12-20-19;1-12(17)14-9-4-7-15(8-5-9)11-10(16(18)19)3-2-6-13-11;11-8-3-6-13(7-4-8)10-9(14(15)16)2-1-5-12-10;10-9(11)7-6-8-4-2-1-3-5-8;1-7(10)9-6-2-4-8-5-3-6;6-5-4(8(9)10)2-1-3-7-5;1-2-4-5-3-1/h1-7,12,16H,10-11,13-14H2,(H,21,24);2-3,6,9,14,17H,4-5,7-8H2,1H3;1-2,5,8H,3-4,6-7,11H2;1-5H,(H,10,11);6,8-10H,2-5H2,1H3;1-3H;1-4H2
InChIKeyVAWPNADQEWHIPV-UHFFFAOYSA-N
MW1355.53 g/mol
LogP6.70
Rot. Bonds12

About 2-chloro-3-nitropyridine;methyl-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]boronamidic acid;methyl-N-piperidin-4-ylboronamidic acid;1-(3-nitro-2-pyridinyl)piperidin-4-amine;N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-3-phenylprop-2-ynamide;oxolane;3-phenylprop-2-ynoic acid

2-chloro-3-nitropyridine;methyl-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]boronamidic acid;methyl-N-piperidin-4-ylboronamidic acid;1-(3-nitro-2-pyridinyl)piperidin-4-amine;N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-3-phenylprop-2-ynamide;oxolane;3-phenylprop-2-ynoic acid (PubChem CID 161247963) has the molecular formula C64H81B2ClN16O14 and a molecular weight of 1355.53 g/mol. Its IUPAC name is 2-chloro-3-nitropyridine;methyl-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]boronamidic acid;methyl-N-piperidin-4-ylboronamidic acid;1-(3-nitro-2-pyridinyl)piperidin-4-amine;N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-3-phenylprop-2-ynamide;oxolane;3-phenylprop-2-ynoic acid.

Molecular Properties

Compound Name2-chloro-3-nitropyridine;methyl-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]boronamidic acid;methyl-N-piperidin-4-ylboronamidic acid;1-(3-nitro-2-pyridinyl)piperidin-4-amine;N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-3-phenylprop-2-ynamide;oxolane;3-phenylprop-2-ynoic acid
PubChem CID161247963
Molecular FormulaC64H81B2ClN16O14
Molecular Weight1355.53 g/mol
Exact Mass1354.60
IUPAC Name2-chloro-3-nitropyridine;methyl-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]boronamidic acid;methyl-N-piperidin-4-ylboronamidic acid;1-(3-nitro-2-pyridinyl)piperidin-4-amine;N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-3-phenylprop-2-ynamide;oxolane;3-phenylprop-2-ynoic acid
SMILESC1CCOC1.CB(O)NC1CCN(c2ncccc2[N+](=O)[O-])CC1.CB(O)NC1CCNCC1.NC1CCN(c2ncccc2[N+](=O)[O-])CC1.O=C(C#Cc1ccccc1)NC1CCN(c2ncccc2[N+](=O)[O-])CC1.O=C(O)C#Cc1ccccc1.O=[N+]([O-])c1cccnc1Cl
InChIInChI=1S/C19H18N4O3.C11H17BN4O3.C10H14N4O2.C9H6O2.C6H15BN2O.C5H3ClN2O2.C4H8O/c24-18(9-8-15-5-2-1-3-6-15)21-16-10-13-22(14-11-16)19-17(23(25)26)7-4-12-20-19;1-12(17)14-9-4-7-15(8-5-9)11-10(16(18)19)3-2-6-13-11;11-8-3-6-13(7-4-8)10-9(14(15)16)2-1-5-12-10;10-9(11)7-6-8-4-2-1-3-5-8;1-7(10)9-6-2-4-8-5-3-6;6-5-4(8(9)10)2-1-3-7-5;1-2-4-5-3-1/h1-7,12,16H,10-11,13-14H2,(H,21,24);2-3,6,9,14,17H,4-5,7-8H2,1H3;1-2,5,8H,3-4,6-7,11H2;1-5H,(H,10,11);6,8-10H,2-5H2,1H3;1-3H;1-4H2
InChIKeyVAWPNADQEWHIPV-UHFFFAOYSA-N
XLogP6.70
TPSA412.04 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001355.53
LogP ≤ 56.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-nitropyridine;methyl-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]boronamidic acid;methyl-N-piperidin-4-ylboronamidic acid;1-(3-nitro-2-pyridinyl)piperidin-4-amine;N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-3-phenylprop-2-ynamide;oxolane;3-phenylprop-2-ynoic acid?
The IUPAC name of 2-chloro-3-nitropyridine;methyl-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]boronamidic acid;methyl-N-piperidin-4-ylboronamidic acid;1-(3-nitro-2-pyridinyl)piperidin-4-amine;N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-3-phenylprop-2-ynamide;oxolane;3-phenylprop-2-ynoic acid (CID 161247963) is 2-chloro-3-nitropyridine;methyl-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]boronamidic acid;methyl-N-piperidin-4-ylboronamidic acid;1-(3-nitro-2-pyridinyl)piperidin-4-amine;N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-3-phenylprop-2-ynamide;oxolane;3-phenylprop-2-ynoic acid.
What is the SMILES notation for 2-chloro-3-nitropyridine;methyl-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]boronamidic acid;methyl-N-piperidin-4-ylboronamidic acid;1-(3-nitro-2-pyridinyl)piperidin-4-amine;N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-3-phenylprop-2-ynamide;oxolane;3-phenylprop-2-ynoic acid?
The canonical SMILES for 2-chloro-3-nitropyridine;methyl-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]boronamidic acid;methyl-N-piperidin-4-ylboronamidic acid;1-(3-nitro-2-pyridinyl)piperidin-4-amine;N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-3-phenylprop-2-ynamide;oxolane;3-phenylprop-2-ynoic acid is C1CCOC1.CB(O)NC1CCN(c2ncccc2[N+](=O)[O-])CC1.CB(O)NC1CCNCC1.NC1CCN(c2ncccc2[N+](=O)[O-])CC1.O=C(C#Cc1ccccc1)NC1CCN(c2ncccc2[N+](=O)[O-])CC1.O=C(O)C#Cc1ccccc1.O=[N+]([O-])c1cccnc1Cl.
What is the InChIKey of 2-chloro-3-nitropyridine;methyl-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]boronamidic acid;methyl-N-piperidin-4-ylboronamidic acid;1-(3-nitro-2-pyridinyl)piperidin-4-amine;N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-3-phenylprop-2-ynamide;oxolane;3-phenylprop-2-ynoic acid?
The InChIKey is VAWPNADQEWHIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3.C11H17BN4O3.C10H14N4O2.C9H6O2.C6H15BN2O.C5H3ClN2O2.C4H8O/c24-18(9-8-15-5-2-1-3-6-15)21-16-10-13-22(14-11-16)19-17(23(25)26)7-4-12-20-19;1-12(17)14-9-4-7-15(8-5-9)11-10(16(18)19)3-2-6-13-11;11-8-3-6-13(7-4-8)10-9(14(15)16)2-1-5-12-10;10-9(11)7-6-8-4-2-1-3-5-8;1-7(10)9-6-2-4-8-5-3-6;6-5-4(8(9)10)2-1-3-7-5;1-2-4-5-3-1/h1-7,12,16H,10-11,13-14H2,(H,21,24);2-3,6,9,14,17H,4-5,7-8H2,1H3;1-2,5,8H,3-4,6-7,11H2;1-5H,(H,10,11);6,8-10H,2-5H2,1H3;1-3H;1-4H2.
What are the key properties of 2-chloro-3-nitropyridine;methyl-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]boronamidic acid;methyl-N-piperidin-4-ylboronamidic acid;1-(3-nitro-2-pyridinyl)piperidin-4-amine;N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-3-phenylprop-2-ynamide;oxolane;3-phenylprop-2-ynoic acid?
2-chloro-3-nitropyridine;methyl-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]boronamidic acid;methyl-N-piperidin-4-ylboronamidic acid;1-(3-nitro-2-pyridinyl)piperidin-4-amine;N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-3-phenylprop-2-ynamide;oxolane;3-phenylprop-2-ynoic acid has a molecular weight of 1355.53 g/mol, XLogP of 6.70, 12 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-nitropyridine;methyl-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]boronamidic acid;methyl-N-piperidin-4-ylboronamidic acid;1-(3-nitro-2-pyridinyl)piperidin-4-amine;N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-3-phenylprop-2-ynamide;oxolane;3-phenylprop-2-ynoic acid is sourced from PubChem (CID 161247963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).