(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid

C11H12N2O3 — CID 115340518

IUPAC(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid
SMILESCNC(=O)Nc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C11H12N2O3/c1-12-11(16)13-9-4-2-3-8(7-9)5-6-10(14)15/h2-7H,1H3,(H,14,15)(H2,12,13,16)/b6-5+
InChIKeyKSJLBRGDVXPLQA-AATRIKPKSA-N
MW220.23 g/mol
LogP1.54
Rot. Bonds3

About (E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid

(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid (PubChem CID 115340518) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is (E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid
PubChem CID115340518
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid
SMILESCNC(=O)Nc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C11H12N2O3/c1-12-11(16)13-9-4-2-3-8(7-9)5-6-10(14)15/h2-7H,1H3,(H,14,15)(H2,12,13,16)/b6-5+
InChIKeyKSJLBRGDVXPLQA-AATRIKPKSA-N
XLogP1.54
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.54
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

3-[3-(propanoylamino)phenyl]prop-2-enoic acid
CID 76907771
(E)-3-[3-(pyrimidin-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340564
(E)-3-[3-(acetylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91682939
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid
CID 72524578
(E)-3-[3-(2-methylbutylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340887
(E)-3-[3-(1-methoxypropan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340549
(E)-3-[3-[(4-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 115339670
(E)-3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid
CID 115341018
3-[3-(pyridine-4-carbonylamino)phenyl]prop-2-enoic acid
CID 76907802
(E)-3-[3-[(2-amino-3,3-dimethylbutanoyl)amino]phenyl]prop-2-enoic acid
CID 115867128
(E)-3-[3-(4-aminobutanoylamino)phenyl]prop-2-enoic acid
CID 115339757
(E)-3-[3-[2-(aminomethyl)butanoylamino]phenyl]prop-2-enoic acid
CID 115339673

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid (CID 115340518) is (E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid is CNC(=O)Nc1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid?
The InChIKey is KSJLBRGDVXPLQA-AATRIKPKSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-12-11(16)13-9-4-2-3-8(7-9)5-6-10(14)15/h2-7H,1H3,(H,14,15)(H2,12,13,16)/b6-5+.
What are the key properties of (E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid?
(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid has a molecular weight of 220.23 g/mol, XLogP of 1.54, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 115340518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).