3-anilino-2-methoxycarbonylprop-2-enoic acid

C11H11NO4 — CID 23246551

IUPAC3-anilino-2-methoxycarbonylprop-2-enoic acid
SMILESCOC(=O)C(=CNc1ccccc1)C(=O)O
InChIInChI=1S/C11H11NO4/c1-16-11(15)9(10(13)14)7-12-8-5-3-2-4-6-8/h2-7,12H,1H3,(H,13,14)
InChIKeyJBQGLJKJSULSTQ-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.24
Rot. Bonds4

About 3-anilino-2-methoxycarbonylprop-2-enoic acid

3-anilino-2-methoxycarbonylprop-2-enoic acid (PubChem CID 23246551) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 3-anilino-2-methoxycarbonylprop-2-enoic acid.

Molecular Properties

Compound Name3-anilino-2-methoxycarbonylprop-2-enoic acid
PubChem CID23246551
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name3-anilino-2-methoxycarbonylprop-2-enoic acid
SMILESCOC(=O)C(=CNc1ccccc1)C(=O)O
InChIInChI=1S/C11H11NO4/c1-16-11(15)9(10(13)14)7-12-8-5-3-2-4-6-8/h2-7,12H,1H3,(H,13,14)
InChIKeyJBQGLJKJSULSTQ-UHFFFAOYSA-N
XLogP1.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(anilinomethylidene)butanoate
CID 174882516
dimethyl 2-(3-anilinoprop-2-enylidene)propanedioate
CID 72578596
2-[(4-methoxyanilino)methylidene]propanedioic acid
CID 18473105
dimethyl 2-[(4-phenylmethoxyanilino)methylidene]propanedioate
CID 140877905
dimethyl 4-(anilinomethylidene)pent-2-enedioate
CID 3660146
2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767
(E)-3-anilino-2-carbamimidoylprop-2-enoic acid
CID 136600263
3-anilino-2-(4-methoxyphenyl)prop-2-enoic acid
CID 70039469
2-butan-2-yloxycarbonyl-3-(4-fluoroanilino)prop-2-enoic acid
CID 66815516
2-[(4-phenylmethoxyanilino)methylidene]propanedioic acid
CID 134603737
methyl (E)-3-anilino-2-(4-methoxyphenyl)sulfonylprop-2-enoate
CID 53337026
2-[(4-propoxyanilino)methylidene]propanedioic acid
CID 18784127

Frequently Asked Questions

What is the IUPAC name of 3-anilino-2-methoxycarbonylprop-2-enoic acid?
The IUPAC name of 3-anilino-2-methoxycarbonylprop-2-enoic acid (CID 23246551) is 3-anilino-2-methoxycarbonylprop-2-enoic acid.
What is the SMILES notation for 3-anilino-2-methoxycarbonylprop-2-enoic acid?
The canonical SMILES for 3-anilino-2-methoxycarbonylprop-2-enoic acid is COC(=O)C(=CNc1ccccc1)C(=O)O.
What is the InChIKey of 3-anilino-2-methoxycarbonylprop-2-enoic acid?
The InChIKey is JBQGLJKJSULSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-16-11(15)9(10(13)14)7-12-8-5-3-2-4-6-8/h2-7,12H,1H3,(H,13,14).
What are the key properties of 3-anilino-2-methoxycarbonylprop-2-enoic acid?
3-anilino-2-methoxycarbonylprop-2-enoic acid has a molecular weight of 221.21 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-2-methoxycarbonylprop-2-enoic acid is sourced from PubChem (CID 23246551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).