2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid

C11H10ClNO3 — CID 95929995

IUPAC2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid
SMILESC=C(NC(=O)Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C11H10ClNO3/c1-7(11(15)16)13-10(14)6-8-2-4-9(12)5-3-8/h2-5H,1,6H2,(H,13,14)(H,15,16)
InChIKeyQOJAWLSJKOLCIH-UHFFFAOYSA-N
MW239.66 g/mol
LogP1.60
Rot. Bonds4

About 2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid

2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid (PubChem CID 95929995) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid
PubChem CID95929995
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Name2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid
SMILESC=C(NC(=O)Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C11H10ClNO3/c1-7(11(15)16)13-10(14)6-8-2-4-9(12)5-3-8/h2-5H,1,6H2,(H,13,14)(H,15,16)
InChIKeyQOJAWLSJKOLCIH-UHFFFAOYSA-N
XLogP1.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-(Acetylamino)-3-(4-chlorophenyl)acrylic acid
CID 5703256
2-[p-Chlorobenzamido]-crotonic acid
CID 5372474
2-(3-Chloro-benzoylamino)-but-2-enoic acid
CID 44267548
2-(2-Chloro-benzoylamino)-but-2-enoic acid
CID 44267549
(Z)-2-[(2-phenylacetyl)amino]but-2-enoic acid
CID 12342337
(Z)-2-(3-phenylpropanoylamino)but-2-enoic acid
CID 44267501
3-(4-chlorophenyl)-4-hydroxy-6-isobutyl-1H-pyridin-2-one
CID 127038059
3,3-Dichloro-2-[(4-chlorobenzoyl)amino]prop-2-enoic acid
CID 843328
2-Acetamido-3-(4-chlorophenyl)acrylic acid
CID 2740035
(Z)-2-Benzamido-3-(4-chlorophenyl)acrylic acid
CID 5401714
2-[(Phenylacetyl)amino]prop-2-enoic acid
CID 277799
2-[(2-Fluoro-2-phenylacetyl)amino]prop-2-enoic acid
CID 68823752

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid?
The IUPAC name of 2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid (CID 95929995) is 2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid?
The canonical SMILES for 2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid is C=C(NC(=O)Cc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid?
The InChIKey is QOJAWLSJKOLCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-7(11(15)16)13-10(14)6-8-2-4-9(12)5-3-8/h2-5H,1,6H2,(H,13,14)(H,15,16).
What are the key properties of 2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid?
2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid has a molecular weight of 239.66 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid is sourced from PubChem (CID 95929995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).