3-[3-[(1H-pyrrole-2-carbonylamino)methyl]phenyl]prop-2-enoic acid

C15H14N2O3 — CID 76906056

IUPAC3-[3-[(1H-pyrrole-2-carbonylamino)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(CNC(=O)c2ccc[nH]2)c1
InChIInChI=1S/C15H14N2O3/c18-14(19)7-6-11-3-1-4-12(9-11)10-17-15(20)13-5-2-8-16-13/h1-9,16H,10H2,(H,17,20)(H,18,19)
InChIKeyLOZXKGSQQMHBHY-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.04
Rot. Bonds5

About 3-[3-[(1H-pyrrole-2-carbonylamino)methyl]phenyl]prop-2-enoic acid

3-[3-[(1H-pyrrole-2-carbonylamino)methyl]phenyl]prop-2-enoic acid (PubChem CID 76906056) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 3-[3-[(1H-pyrrole-2-carbonylamino)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(1H-pyrrole-2-carbonylamino)methyl]phenyl]prop-2-enoic acid
PubChem CID76906056
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name3-[3-[(1H-pyrrole-2-carbonylamino)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(CNC(=O)c2ccc[nH]2)c1
InChIInChI=1S/C15H14N2O3/c18-14(19)7-6-11-3-1-4-12(9-11)10-17-15(20)13-5-2-8-16-13/h1-9,16H,10H2,(H,17,20)(H,18,19)
InChIKeyLOZXKGSQQMHBHY-UHFFFAOYSA-N
XLogP2.04
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 63311038
N-[[3-(dimethylamino)phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 110470852
3-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906046
3-[3-[(4,4,4-trifluorobutanoylamino)methyl]phenyl]prop-2-enoic acid
CID 77099530
N-(1H-pyrrol-2-ylmethyl)-1H-pyrrole-2-carboxamide
CID 110445345
3-[3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906079
N-[(4-aminophenyl)methyl]-1H-pyrrole-2-carboxamide
CID 110480990
(E)-3-[3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid
CID 115949663
3-[3-[[(2-cyclopentylacetyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906141
3-[3-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906010
3-[3-[(oxane-4-carbonylamino)methyl]phenyl]prop-2-enoic acid
CID 76906033
N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 110480964

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1H-pyrrole-2-carbonylamino)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(1H-pyrrole-2-carbonylamino)methyl]phenyl]prop-2-enoic acid (CID 76906056) is 3-[3-[(1H-pyrrole-2-carbonylamino)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(1H-pyrrole-2-carbonylamino)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(1H-pyrrole-2-carbonylamino)methyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(CNC(=O)c2ccc[nH]2)c1.
What is the InChIKey of 3-[3-[(1H-pyrrole-2-carbonylamino)methyl]phenyl]prop-2-enoic acid?
The InChIKey is LOZXKGSQQMHBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c18-14(19)7-6-11-3-1-4-12(9-11)10-17-15(20)13-5-2-8-16-13/h1-9,16H,10H2,(H,17,20)(H,18,19).
What are the key properties of 3-[3-[(1H-pyrrole-2-carbonylamino)methyl]phenyl]prop-2-enoic acid?
3-[3-[(1H-pyrrole-2-carbonylamino)methyl]phenyl]prop-2-enoic acid has a molecular weight of 270.29 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1H-pyrrole-2-carbonylamino)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76906056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).