3-bromo-N,N-bis(cyanomethyl)pyridine-2-carboxamide

C10H7BrN4O — CID 107517745

IUPAC3-bromo-N,N-bis(cyanomethyl)pyridine-2-carboxamide
SMILESN#CCN(CC#N)C(=O)c1ncccc1Br
InChIInChI=1S/C10H7BrN4O/c11-8-2-1-5-14-9(8)10(16)15(6-3-12)7-4-13/h1-2,5H,6-7H2
InChIKeyHXFLGYDEXWRAFC-UHFFFAOYSA-N
MW279.10 g/mol
LogP1.33
Rot. Bonds3

About 3-bromo-N,N-bis(cyanomethyl)pyridine-2-carboxamide

3-bromo-N,N-bis(cyanomethyl)pyridine-2-carboxamide (PubChem CID 107517745) has the molecular formula C10H7BrN4O and a molecular weight of 279.10 g/mol. Its IUPAC name is 3-bromo-N,N-bis(cyanomethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N,N-bis(cyanomethyl)pyridine-2-carboxamide
PubChem CID107517745
Molecular FormulaC10H7BrN4O
Molecular Weight279.10 g/mol
Exact Mass277.98
IUPAC Name3-bromo-N,N-bis(cyanomethyl)pyridine-2-carboxamide
SMILESN#CCN(CC#N)C(=O)c1ncccc1Br
InChIInChI=1S/C10H7BrN4O/c11-8-2-1-5-14-9(8)10(16)15(6-3-12)7-4-13/h1-2,5H,6-7H2
InChIKeyHXFLGYDEXWRAFC-UHFFFAOYSA-N
XLogP1.33
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.10
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N,N-bis(prop-2-enyl)pyridine-2-carboxamide
CID 107517815
3-bromo-N,N-bis(2-methylpropyl)pyridine-2-carboxamide
CID 107518180
2-[cyanomethyl(prop-2-ynyl)carbamoyl]pyridine-3-carboxylic acid
CID 114208695
3-bromo-N-(2-cyanoethyl)-N-cyclopropylpyridine-2-carboxamide
CID 107517439
3-bromo-N-(2-bromoethyl)-N-ethylpyridine-2-carboxamide
CID 107526189
2-amino-N,N-bis(cyanomethyl)pyridine-3-carboxamide
CID 62152670
3-bromo-N-ethyl-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 107518835
3-bromo-N-(3-cyanopropyl)pyridine-2-carboxamide
CID 107517449
3-bromo-N-(2-cyanoethyl)-N-(2-fluorophenyl)pyridine-2-carboxamide
CID 107518153
methyl 2-[(3-bromopyridine-2-carbonyl)-ethylamino]acetate
CID 107518830
N-[(2-aminophenyl)methyl]-3-bromo-N-propylpyridine-2-carboxamide
CID 107516856
3-bromo-N-methyl-N-pentan-3-ylpyridine-2-carboxamide
CID 107517936

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N,N-bis(cyanomethyl)pyridine-2-carboxamide?
The IUPAC name of 3-bromo-N,N-bis(cyanomethyl)pyridine-2-carboxamide (CID 107517745) is 3-bromo-N,N-bis(cyanomethyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-bromo-N,N-bis(cyanomethyl)pyridine-2-carboxamide?
The canonical SMILES for 3-bromo-N,N-bis(cyanomethyl)pyridine-2-carboxamide is N#CCN(CC#N)C(=O)c1ncccc1Br.
What is the InChIKey of 3-bromo-N,N-bis(cyanomethyl)pyridine-2-carboxamide?
The InChIKey is HXFLGYDEXWRAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN4O/c11-8-2-1-5-14-9(8)10(16)15(6-3-12)7-4-13/h1-2,5H,6-7H2.
What are the key properties of 3-bromo-N,N-bis(cyanomethyl)pyridine-2-carboxamide?
3-bromo-N,N-bis(cyanomethyl)pyridine-2-carboxamide has a molecular weight of 279.10 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N,N-bis(cyanomethyl)pyridine-2-carboxamide is sourced from PubChem (CID 107517745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).