3-[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid

C16H14N2O3 — CID 76906670

IUPAC3-[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCc1ccc(NC(=O)c2cccc(C=CC(=O)O)c2)nc1
InChIInChI=1S/C16H14N2O3/c1-11-5-7-14(17-10-11)18-16(21)13-4-2-3-12(9-13)6-8-15(19)20/h2-10H,1H3,(H,19,20)(H,17,18,21)
InChIKeyZTKYPHOJZBQUDW-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.74
Rot. Bonds4

About 3-[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid

3-[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 76906670) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid
PubChem CID76906670
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name3-[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCc1ccc(NC(=O)c2cccc(C=CC(=O)O)c2)nc1
InChIInChI=1S/C16H14N2O3/c1-11-5-7-14(17-10-11)18-16(21)13-4-2-3-12(9-13)6-8-15(19)20/h2-10H,1H3,(H,19,20)(H,17,18,21)
InChIKeyZTKYPHOJZBQUDW-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

methyl 3-[(5-methyl-2-pyridinyl)carbamoyl]benzoate
CID 108799744
3-[3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 77070299
3-[3-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid
CID 77004222
3-(3-chlorophenyl)-N-(5-methyl-2-pyridinyl)prop-2-enamide
CID 4548014
(E)-3-[2-[(3-fluorobenzoyl)amino]-4-pyridinyl]prop-2-enoic acid
CID 102822099
3-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76906990
3-(2,2-dimethylpropanoylamino)-N-(5-methyl-2-pyridinyl)benzamide
CID 35344360
(E)-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid
CID 6032773
3-methyl-N-[5-(3-methylanilino)-2-pyridinyl]benzamide
CID 113031421
N-[5-(3-acetylanilino)-2-pyridinyl]-3-methylbenzamide
CID 113034958
3-methyl-N-[(2R)-1-[(5-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]benzamide
CID 41087849
3,5-dibromo-N-(5-methyl-2-pyridinyl)benzamide
CID 103907650

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid (CID 76906670) is 3-[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid is Cc1ccc(NC(=O)c2cccc(C=CC(=O)O)c2)nc1.
What is the InChIKey of 3-[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is ZTKYPHOJZBQUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-11-5-7-14(17-10-11)18-16(21)13-4-2-3-12(9-13)6-8-15(19)20/h2-10H,1H3,(H,19,20)(H,17,18,21).
What are the key properties of 3-[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid?
3-[3-[(5-methyl-2-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-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76906670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).