N-(2-bromoethyl)-5-cyano-N-cyclopropylpyridine-2-carboxamide

C12H12BrN3O — CID 80665123

IUPACN-(2-bromoethyl)-5-cyano-N-cyclopropylpyridine-2-carboxamide
SMILESN#Cc1ccc(C(=O)N(CCBr)C2CC2)nc1
InChIInChI=1S/C12H12BrN3O/c13-5-6-16(10-2-3-10)12(17)11-4-1-9(7-14)8-15-11/h1,4,8,10H,2-3,5-6H2
InChIKeyBPWVSVLMXXRBHE-UHFFFAOYSA-N
MW294.15 g/mol
LogP1.95
Rot. Bonds4

About N-(2-bromoethyl)-5-cyano-N-cyclopropylpyridine-2-carboxamide

N-(2-bromoethyl)-5-cyano-N-cyclopropylpyridine-2-carboxamide (PubChem CID 80665123) has the molecular formula C12H12BrN3O and a molecular weight of 294.15 g/mol. Its IUPAC name is N-(2-bromoethyl)-5-cyano-N-cyclopropylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-5-cyano-N-cyclopropylpyridine-2-carboxamide
PubChem CID80665123
Molecular FormulaC12H12BrN3O
Molecular Weight294.15 g/mol
Exact Mass293.02
IUPAC NameN-(2-bromoethyl)-5-cyano-N-cyclopropylpyridine-2-carboxamide
SMILESN#Cc1ccc(C(=O)N(CCBr)C2CC2)nc1
InChIInChI=1S/C12H12BrN3O/c13-5-6-16(10-2-3-10)12(17)11-4-1-9(7-14)8-15-11/h1,4,8,10H,2-3,5-6H2
InChIKeyBPWVSVLMXXRBHE-UHFFFAOYSA-N
XLogP1.95
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-5-cyano-N-cyclopropylpyridine-2-carboxamide?
The IUPAC name of N-(2-bromoethyl)-5-cyano-N-cyclopropylpyridine-2-carboxamide (CID 80665123) is N-(2-bromoethyl)-5-cyano-N-cyclopropylpyridine-2-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-5-cyano-N-cyclopropylpyridine-2-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-5-cyano-N-cyclopropylpyridine-2-carboxamide is N#Cc1ccc(C(=O)N(CCBr)C2CC2)nc1.
What is the InChIKey of N-(2-bromoethyl)-5-cyano-N-cyclopropylpyridine-2-carboxamide?
The InChIKey is BPWVSVLMXXRBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O/c13-5-6-16(10-2-3-10)12(17)11-4-1-9(7-14)8-15-11/h1,4,8,10H,2-3,5-6H2.
What are the key properties of N-(2-bromoethyl)-5-cyano-N-cyclopropylpyridine-2-carboxamide?
N-(2-bromoethyl)-5-cyano-N-cyclopropylpyridine-2-carboxamide has a molecular weight of 294.15 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-5-cyano-N-cyclopropylpyridine-2-carboxamide is sourced from PubChem (CID 80665123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).