1-bromo-2-chloroethane;2-(5-bromo-3-pyridinyl)acetonitrile;1-(5-bromo-3-pyridinyl)cyclopropane-1-carbonitrile;6-[5-(1-cyanocyclopropyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

C51H55BBr3ClN12O4 — CID 162034348

About 1-bromo-2-chloroethane;2-(5-bromo-3-pyridinyl)acetonitrile;1-(5-bromo-3-pyridinyl)cyclopropane-1-carbonitrile;6-[5-(1-cyanocyclopropyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

1-bromo-2-chloroethane;2-(5-bromo-3-pyridinyl)acetonitrile;1-(5-bromo-3-pyridinyl)cyclopropane-1-carbonitrile;6-[5-(1-cyanocyclopropyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (PubChem CID 162034348) has the molecular formula C51H55BBr3ClN12O4 and a molecular weight of 1186.06 g/mol. Its IUPAC name is 1-bromo-2-chloroethane;2-(5-bromo-3-pyridinyl)acetonitrile;1-(5-bromo-3-pyridinyl)cyclopropane-1-carbonitrile;6-[5-(1-cyanocyclopropyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.

Molecular Properties

• Compound Name: 1-bromo-2-chloroethane;2-(5-bromo-3-pyridinyl)acetonitrile;1-(5-bromo-3-pyridinyl)cyclopropane-1-carbonitrile;6-[5-(1-cyanocyclopropyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
• PubChem CID: 162034348
• Molecular Formula: C51H55BBr3ClN12O4
• Molecular Weight: 1186.06 g/mol
• Exact Mass: 1182.18
• IUPAC Name: 1-bromo-2-chloroethane;2-(5-bromo-3-pyridinyl)acetonitrile;1-(5-bromo-3-pyridinyl)cyclopropane-1-carbonitrile;6-[5-(1-cyanocyclopropyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
• SMILES: CC1(C)OB(c2cnc3c(c2)CCCN3C(N)=O)OC1(C)C.ClCCBr.N#CC1(c2cncc(-c3cnc4c(c3)CCCN4C(N)=O)c2)CC1.N#CC1(c2cncc(Br)c2)CC1.N#CCc1cncc(Br)c1
• InChI: InChI=1S/C18H17N5O.C15H22BN3O3.C9H7BrN2.C7H5BrN2.C2H4BrCl/c19-11-18(3-4-18)15-7-14(8-21-10-15)13-6-12-2-1-5-23(17(20)24)16(12)22-9-13;1-14(2)15(3,4)22-16(21-14)11-8-10-6-5-7-19(13(17)20)12(10)18-9-11;10-8-3-7(4-12-5-8)9(6-11)1-2-9;8-7-3-6(1-2-9)4-10-5-7;3-1-2-4/h6-10H,1-5H2,(H2,20,24);8-9H,5-7H2,1-4H3,(H2,17,20);3-5H,1-2H2;3-5H,1H2;1-2H2
• InChIKey: YWLGOPJVMJAARO-UHFFFAOYSA-N
• XLogP: 9.67
• TPSA: 246.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1186.06
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-chloroethane;2-(5-bromo-3-pyridinyl)acetonitrile;1-(5-bromo-3-pyridinyl)cyclopropane-1-carbonitrile;6-[5-(1-cyanocyclopropyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The IUPAC name of 1-bromo-2-chloroethane;2-(5-bromo-3-pyridinyl)acetonitrile;1-(5-bromo-3-pyridinyl)cyclopropane-1-carbonitrile;6-[5-(1-cyanocyclopropyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (CID 162034348) is 1-bromo-2-chloroethane;2-(5-bromo-3-pyridinyl)acetonitrile;1-(5-bromo-3-pyridinyl)cyclopropane-1-carbonitrile;6-[5-(1-cyanocyclopropyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.

What is the SMILES notation for 1-bromo-2-chloroethane;2-(5-bromo-3-pyridinyl)acetonitrile;1-(5-bromo-3-pyridinyl)cyclopropane-1-carbonitrile;6-[5-(1-cyanocyclopropyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The canonical SMILES for 1-bromo-2-chloroethane;2-(5-bromo-3-pyridinyl)acetonitrile;1-(5-bromo-3-pyridinyl)cyclopropane-1-carbonitrile;6-[5-(1-cyanocyclopropyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is CC1(C)OB(c2cnc3c(c2)CCCN3C(N)=O)OC1(C)C.ClCCBr.N#CC1(c2cncc(-c3cnc4c(c3)CCCN4C(N)=O)c2)CC1.N#CC1(c2cncc(Br)c2)CC1.N#CCc1cncc(Br)c1.

What is the InChIKey of 1-bromo-2-chloroethane;2-(5-bromo-3-pyridinyl)acetonitrile;1-(5-bromo-3-pyridinyl)cyclopropane-1-carbonitrile;6-[5-(1-cyanocyclopropyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The InChIKey is YWLGOPJVMJAARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O.C15H22BN3O3.C9H7BrN2.C7H5BrN2.C2H4BrCl/c19-11-18(3-4-18)15-7-14(8-21-10-15)13-6-12-2-1-5-23(17(20)24)16(12)22-9-13;1-14(2)15(3,4)22-16(21-14)11-8-10-6-5-7-19(13(17)20)12(10)18-9-11;10-8-3-7(4-12-5-8)9(6-11)1-2-9;8-7-3-6(1-2-9)4-10-5-7;3-1-2-4/h6-10H,1-5H2,(H2,20,24);8-9H,5-7H2,1-4H3,(H2,17,20);3-5H,1-2H2;3-5H,1H2;1-2H2.

What are the key properties of 1-bromo-2-chloroethane;2-(5-bromo-3-pyridinyl)acetonitrile;1-(5-bromo-3-pyridinyl)cyclopropane-1-carbonitrile;6-[5-(1-cyanocyclopropyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

1-bromo-2-chloroethane;2-(5-bromo-3-pyridinyl)acetonitrile;1-(5-bromo-3-pyridinyl)cyclopropane-1-carbonitrile;6-[5-(1-cyanocyclopropyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide has a molecular weight of 1186.06 g/mol, XLogP of 9.67, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-chloroethane;2-(5-bromo-3-pyridinyl)acetonitrile;1-(5-bromo-3-pyridinyl)cyclopropane-1-carbonitrile;6-[5-(1-cyanocyclopropyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is sourced from PubChem (CID 162034348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).