3-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid

C16H16N2O3 — CID 76906046

IUPAC3-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCn1cccc1C(=O)NCc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C16H16N2O3/c1-18-9-3-6-14(18)16(21)17-11-13-5-2-4-12(10-13)7-8-15(19)20/h2-10H,11H2,1H3,(H,17,21)(H,19,20)
InChIKeyHIZQKXOSWNQEJY-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.05
Rot. Bonds5

About 3-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid

3-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 76906046) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID76906046
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name3-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCn1cccc1C(=O)NCc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C16H16N2O3/c1-18-9-3-6-14(18)16(21)17-11-13-5-2-4-12(10-13)7-8-15(19)20/h2-10H,11H2,1H3,(H,17,21)(H,19,20)
InChIKeyHIZQKXOSWNQEJY-UHFFFAOYSA-N
XLogP2.05
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.05
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-[[(2-methylpyrazole-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906079
3-[3-[(1H-pyrrole-2-carbonylamino)methyl]phenyl]prop-2-enoic acid
CID 76906056
3-[3-[(4,4,4-trifluorobutanoylamino)methyl]phenyl]prop-2-enoic acid
CID 77099530
(E)-3-[3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid
CID 115949663
N-benzyl-5-(3-formylphenyl)-1-methylpyrrole-2-carboxamide
CID 54769208
3-[3-[[(2-cyclopentylacetyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906141
(E)-3-(3-chlorophenyl)-1-(1-methylpyrrol-2-yl)prop-2-en-1-one
CID 163288956
3-[3-[(oxane-4-carbonylamino)methyl]phenyl]prop-2-enoic acid
CID 76906033
3-[[(1-propylpyrrole-2-carbonyl)amino]methyl]benzoic acid
CID 60893878
(E)-3-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 109375641
4-acetyl-N-[[3-(hydroxymethyl)phenyl]methyl]-1-methylpyrrole-2-carboxamide
CID 63311485
3-[3-[(2-methylpropylsulfonylamino)methyl]phenyl]prop-2-enoic acid
CID 77045144

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid (CID 76906046) is 3-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid is Cn1cccc1C(=O)NCc1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is HIZQKXOSWNQEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-18-9-3-6-14(18)16(21)17-11-13-5-2-4-12(10-13)7-8-15(19)20/h2-10H,11H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid?
3-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 284.32 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76906046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).