3-[4-methyl-3-(pyridine-3-carbonylamino)phenyl]prop-2-enoic acid

C16H14N2O3 — CID 76907410

IUPAC3-[4-methyl-3-(pyridine-3-carbonylamino)phenyl]prop-2-enoic acid
SMILESCc1ccc(C=CC(=O)O)cc1NC(=O)c1cccnc1
InChIInChI=1S/C16H14N2O3/c1-11-4-5-12(6-7-15(19)20)9-14(11)18-16(21)13-3-2-8-17-10-13/h2-10H,1H3,(H,18,21)(H,19,20)
InChIKeyLLWITMIUOSFESS-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.74
Rot. Bonds4

About 3-[4-methyl-3-(pyridine-3-carbonylamino)phenyl]prop-2-enoic acid

3-[4-methyl-3-(pyridine-3-carbonylamino)phenyl]prop-2-enoic acid (PubChem CID 76907410) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[4-methyl-3-(pyridine-3-carbonylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-methyl-3-(pyridine-3-carbonylamino)phenyl]prop-2-enoic acid
PubChem CID76907410
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name3-[4-methyl-3-(pyridine-3-carbonylamino)phenyl]prop-2-enoic acid
SMILESCc1ccc(C=CC(=O)O)cc1NC(=O)c1cccnc1
InChIInChI=1S/C16H14N2O3/c1-11-4-5-12(6-7-15(19)20)9-14(11)18-16(21)13-3-2-8-17-10-13/h2-10H,1H3,(H,18,21)(H,19,20)
InChIKeyLLWITMIUOSFESS-UHFFFAOYSA-N
XLogP2.74
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid
CID 77004222
N-(3-benzamido-4-methylphenyl)pyridine-3-carboxamide
CID 6486649
N-(4-iodo-2,5-dimethylphenyl)pyridine-3-carboxamide
CID 2209331
N-[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]pyridine-3-carboxamide
CID 108925408
(E)-3-[3-(methoxycarbonylamino)-4-methylphenyl]prop-2-enoic acid
CID 94230901
3-[4-methyl-3-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 76907525
5-methyl-3-(pyridine-3-carbonylamino)-1H-pyrrole-2-carboxylic acid
CID 113483053
N-(2-methoxy-4,5-dimethylphenyl)pyridine-3-carboxamide
CID 110776826
(Z)-N-(2,5-dimethylphenyl)-3-pyridin-3-ylprop-2-enamide
CID 97376539
N-[2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]pyridine-3-carboxamide
CID 108925411
(E)-3-[2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 109374911
(Z)-3-[4-methoxy-3-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid
CID 58233842

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-3-(pyridine-3-carbonylamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-methyl-3-(pyridine-3-carbonylamino)phenyl]prop-2-enoic acid (CID 76907410) is 3-[4-methyl-3-(pyridine-3-carbonylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-methyl-3-(pyridine-3-carbonylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-methyl-3-(pyridine-3-carbonylamino)phenyl]prop-2-enoic acid is Cc1ccc(C=CC(=O)O)cc1NC(=O)c1cccnc1.
What is the InChIKey of 3-[4-methyl-3-(pyridine-3-carbonylamino)phenyl]prop-2-enoic acid?
The InChIKey is LLWITMIUOSFESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-11-4-5-12(6-7-15(19)20)9-14(11)18-16(21)13-3-2-8-17-10-13/h2-10H,1H3,(H,18,21)(H,19,20).
What are the key properties of 3-[4-methyl-3-(pyridine-3-carbonylamino)phenyl]prop-2-enoic acid?
3-[4-methyl-3-(pyridine-3-carbonylamino)phenyl]prop-2-enoic acid has a molecular weight of 282.30 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-3-(pyridine-3-carbonylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76907410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).