3-[3-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid

C16H14N2O3 — CID 77004222

IUPAC3-[3-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCc1cnccc1NC(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C16H14N2O3/c1-11-10-17-8-7-14(11)18-16(21)13-4-2-3-12(9-13)5-6-15(19)20/h2-10H,1H3,(H,19,20)(H,17,18,21)
InChIKeyQUGNTGFRVRLNOC-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.74
Rot. Bonds4

About 3-[3-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid

3-[3-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 77004222) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[3-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid
PubChem CID77004222
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name3-[3-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCc1cnccc1NC(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C16H14N2O3/c1-11-10-17-8-7-14(11)18-16(21)13-4-2-3-12(9-13)5-6-15(19)20/h2-10H,1H3,(H,19,20)(H,17,18,21)
InChIKeyQUGNTGFRVRLNOC-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-[4-methyl-3-(pyridine-3-carbonylamino)phenyl]prop-2-enoic acid
CID 76907410
3-[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid
CID 76906670
3-[3-(pyridine-4-carbonylamino)phenyl]prop-2-enoic acid
CID 76907802
N-(3-hydroxy-4-pyridinyl)-3-methylbenzamide
CID 66624966
3-[3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 77070299
3-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76906990
3-methoxy-N-[4-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]benzamide
CID 167924078
3-(3-methoxypropoxy)-N-(3-methyl-4-pyridinyl)benzamide
CID 71998645
N-(3-methyl-4-pyridinyl)-2H-benzotriazole-5-carboxamide
CID 56783123
N-[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]pyridine-3-carboxamide
CID 108925408
N-(3-methyl-4-pyridinyl)-1H-indole-6-carboxamide
CID 63709047
3-(methanesulfonamido)-4-methyl-N-(3-methyl-4-pyridinyl)benzamide
CID 56803470

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid (CID 77004222) is 3-[3-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid is Cc1cnccc1NC(=O)c1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is QUGNTGFRVRLNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-11-10-17-8-7-14(11)18-16(21)13-4-2-3-12(9-13)5-6-15(19)20/h2-10H,1H3,(H,19,20)(H,17,18,21).
What are the key properties of 3-[3-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid?
3-[3-[(3-methyl-4-pyridinyl)carbamoyl]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-[3-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77004222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).