2-(4-bromoanilino)-N-prop-2-ynylpyridine-3-carboxamide

C15H12BrN3O — CID 118126274

IUPAC2-(4-bromoanilino)-N-prop-2-ynylpyridine-3-carboxamide
SMILESC#CCNC(=O)c1cccnc1Nc1ccc(Br)cc1
InChIInChI=1S/C15H12BrN3O/c1-2-9-18-15(20)13-4-3-10-17-14(13)19-12-7-5-11(16)6-8-12/h1,3-8,10H,9H2,(H,17,19)(H,18,20)
InChIKeyXNFJZFFFKZCASC-UHFFFAOYSA-N
MW330.19 g/mol
LogP2.95
Rot. Bonds4

About 2-(4-bromoanilino)-N-prop-2-ynylpyridine-3-carboxamide

2-(4-bromoanilino)-N-prop-2-ynylpyridine-3-carboxamide (PubChem CID 118126274) has the molecular formula C15H12BrN3O and a molecular weight of 330.19 g/mol. Its IUPAC name is 2-(4-bromoanilino)-N-prop-2-ynylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-bromoanilino)-N-prop-2-ynylpyridine-3-carboxamide
PubChem CID118126274
Molecular FormulaC15H12BrN3O
Molecular Weight330.19 g/mol
Exact Mass329.02
IUPAC Name2-(4-bromoanilino)-N-prop-2-ynylpyridine-3-carboxamide
SMILESC#CCNC(=O)c1cccnc1Nc1ccc(Br)cc1
InChIInChI=1S/C15H12BrN3O/c1-2-9-18-15(20)13-4-3-10-17-14(13)19-12-7-5-11(16)6-8-12/h1,3-8,10H,9H2,(H,17,19)(H,18,20)
InChIKeyXNFJZFFFKZCASC-UHFFFAOYSA-N
XLogP2.95
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-2-(4-propan-2-ylanilino)pyridine-3-carboxamide
CID 23632633
2-(4-bromoanilino)-N-(2-chlorophenyl)pyridine-3-carboxamide
CID 23632649
2-(3-bromoanilino)-N-(4-bromophenyl)pyridine-3-carboxamide
CID 23632626
N-(4-bromophenyl)-2-(3,4-dichloroanilino)pyridine-3-carboxamide
CID 23632625
2-(prop-2-ynylcarbamoyl)pyridine-3-carboxylic acid
CID 63614574
N-(4-bromophenyl)-2-(3-fluoroanilino)pyridine-3-carboxamide
CID 23632618
N-(4-bromophenyl)-2-(3-chloroanilino)pyridine-3-carboxamide
CID 23632629
N-benzyl-2-(3-bromoanilino)pyridine-3-carboxamide
CID 23632442
2-(4-ethoxyanilino)-N-methylpyridine-3-carboxamide
CID 12812828
2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-N-methylpyridine-3-carboxamide
CID 133328257
2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide
CID 20754941
2-anilino-N-(4-methylphenyl)pyridine-3-carboxamide
CID 23632392

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-N-prop-2-ynylpyridine-3-carboxamide?
The IUPAC name of 2-(4-bromoanilino)-N-prop-2-ynylpyridine-3-carboxamide (CID 118126274) is 2-(4-bromoanilino)-N-prop-2-ynylpyridine-3-carboxamide.
What is the SMILES notation for 2-(4-bromoanilino)-N-prop-2-ynylpyridine-3-carboxamide?
The canonical SMILES for 2-(4-bromoanilino)-N-prop-2-ynylpyridine-3-carboxamide is C#CCNC(=O)c1cccnc1Nc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromoanilino)-N-prop-2-ynylpyridine-3-carboxamide?
The InChIKey is XNFJZFFFKZCASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O/c1-2-9-18-15(20)13-4-3-10-17-14(13)19-12-7-5-11(16)6-8-12/h1,3-8,10H,9H2,(H,17,19)(H,18,20).
What are the key properties of 2-(4-bromoanilino)-N-prop-2-ynylpyridine-3-carboxamide?
2-(4-bromoanilino)-N-prop-2-ynylpyridine-3-carboxamide has a molecular weight of 330.19 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-N-prop-2-ynylpyridine-3-carboxamide is sourced from PubChem (CID 118126274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).