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

C16H14N2O3 — CID 54128351

IUPAC3-[4-[methyl(pyridin-2-yl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCN(C(=O)c1ccc(C=CC(=O)O)cc1)c1ccccn1
InChIInChI=1S/C16H14N2O3/c1-18(14-4-2-3-11-17-14)16(21)13-8-5-12(6-9-13)7-10-15(19)20/h2-11H,1H3,(H,19,20)
InChIKeyNSOBEGHFKRUHRP-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.46
Rot. Bonds4

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

3-[4-[methyl(pyridin-2-yl)carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 54128351) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[4-[methyl(pyridin-2-yl)carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[methyl(pyridin-2-yl)carbamoyl]phenyl]prop-2-enoic acid
PubChem CID54128351
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name3-[4-[methyl(pyridin-2-yl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCN(C(=O)c1ccc(C=CC(=O)O)cc1)c1ccccn1
InChIInChI=1S/C16H14N2O3/c1-18(14-4-2-3-11-17-14)16(21)13-8-5-12(6-9-13)7-10-15(19)20/h2-11H,1H3,(H,19,20)
InChIKeyNSOBEGHFKRUHRP-UHFFFAOYSA-N
XLogP2.46
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-phenyl-N-pyridin-2-ylbenzamide
CID 51051172
4-benzoyl-N-methyl-N-pyridin-2-ylbenzamide
CID 51051173
6-amino-N-methyl-N-pyridin-2-ylpyridine-3-carboxamide
CID 62153613
N-methyl-4-[(E)-2-[4-[methyl(phenyl)carbamoyl]phenyl]ethenyl]-N-phenylbenzamide
CID 134109031
(E)-3-[4-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 94231065
2-N,6-N-dimethyl-2-N,6-N-dipyridin-2-ylpyridine-2,6-dicarboxamide
CID 101347293
3-[4-[methyl(propyl)carbamoyl]phenyl]prop-2-enoic acid
CID 54971533
(E)-3-(4-methylphenyl)-N-phenyl-N-pyridin-2-ylprop-2-enamide
CID 53234949
3-[4-(N-methylanilino)phenyl]prop-2-enoic acid
CID 74580701
(Z)-3-phenylprop-2-enoic acid
CID 5372954
3-(4-fluorophenyl)-N-[3-(4-fluorophenyl)prop-2-enoyl]-N-pyridin-2-ylprop-2-enamide
CID 4513066
(E)-3-[4-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]prop-2-enoic acid
CID 109375129

Frequently Asked Questions

What is the IUPAC name of 3-[4-[methyl(pyridin-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[methyl(pyridin-2-yl)carbamoyl]phenyl]prop-2-enoic acid (CID 54128351) is 3-[4-[methyl(pyridin-2-yl)carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[methyl(pyridin-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[methyl(pyridin-2-yl)carbamoyl]phenyl]prop-2-enoic acid is CN(C(=O)c1ccc(C=CC(=O)O)cc1)c1ccccn1.
What is the InChIKey of 3-[4-[methyl(pyridin-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is NSOBEGHFKRUHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-18(14-4-2-3-11-17-14)16(21)13-8-5-12(6-9-13)7-10-15(19)20/h2-11H,1H3,(H,19,20).
What are the key properties of 3-[4-[methyl(pyridin-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
3-[4-[methyl(pyridin-2-yl)carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 282.30 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[methyl(pyridin-2-yl)carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54128351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).