2-[(E)-3-(5-amino-2-chlorophenyl)prop-2-enyl]propanedioic acid

C12H12ClNO4 — CID 67900266

IUPAC2-[(E)-3-(5-amino-2-chlorophenyl)prop-2-enyl]propanedioic acid
SMILESNc1ccc(Cl)c(/C=C/CC(C(=O)O)C(=O)O)c1
InChIInChI=1S/C12H12ClNO4/c13-10-5-4-8(14)6-7(10)2-1-3-9(11(15)16)12(17)18/h1-2,4-6,9H,3,14H2,(H,15,16)(H,17,18)/b2-1+
InChIKeyXCBHXGVRWYDKGF-OWOJBTEDSA-N
MW269.68 g/mol
LogP2.11
Rot. Bonds5

About 2-[(E)-3-(5-amino-2-chlorophenyl)prop-2-enyl]propanedioic acid

2-[(E)-3-(5-amino-2-chlorophenyl)prop-2-enyl]propanedioic acid (PubChem CID 67900266) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is 2-[(E)-3-(5-amino-2-chlorophenyl)prop-2-enyl]propanedioic acid.

Molecular Properties

Compound Name2-[(E)-3-(5-amino-2-chlorophenyl)prop-2-enyl]propanedioic acid
PubChem CID67900266
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name2-[(E)-3-(5-amino-2-chlorophenyl)prop-2-enyl]propanedioic acid
SMILESNc1ccc(Cl)c(/C=C/CC(C(=O)O)C(=O)O)c1
InChIInChI=1S/C12H12ClNO4/c13-10-5-4-8(14)6-7(10)2-1-3-9(11(15)16)12(17)18/h1-2,4-6,9H,3,14H2,(H,15,16)(H,17,18)/b2-1+
InChIKeyXCBHXGVRWYDKGF-OWOJBTEDSA-N
XLogP2.11
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-amino-2-chlorophenyl)prop-2-en-1-ol
CID 169453032
3-(5-amino-2-chlorophenyl)prop-2-ene-1-thiol
CID 169454822
tert-butyl N-[3-(5-amino-2-chlorophenyl)prop-2-enyl]carbamate
CID 169467171
benzyl N-[4-(5-amino-2-chlorophenyl)but-3-enyl]carbamate
CID 170493708
(2R)-2-amino-3-(5-amino-2-chlorophenyl)propanoic acid
CID 130690220
4-(4-amino-2-chlorophenyl)but-3-enal
CID 170481538
(2S)-2-amino-2-(5-amino-2-chlorophenyl)acetic acid
CID 66510542
4-chloro-3-(3-chloroprop-1-enyl)benzoic acid
CID 169477547
4-(2-chloro-5-hydroxyphenyl)but-3-enamide
CID 170797475
ethyl 3-(5-amino-2-chlorophenyl)-2-chloroprop-2-enoate
CID 54470085
3,4-dichloroaniline;propanoic acid
CID 67914619
5-amino-2-(4-chlorobut-1-enyl)benzoic acid
CID 170499567

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(5-amino-2-chlorophenyl)prop-2-enyl]propanedioic acid?
The IUPAC name of 2-[(E)-3-(5-amino-2-chlorophenyl)prop-2-enyl]propanedioic acid (CID 67900266) is 2-[(E)-3-(5-amino-2-chlorophenyl)prop-2-enyl]propanedioic acid.
What is the SMILES notation for 2-[(E)-3-(5-amino-2-chlorophenyl)prop-2-enyl]propanedioic acid?
The canonical SMILES for 2-[(E)-3-(5-amino-2-chlorophenyl)prop-2-enyl]propanedioic acid is Nc1ccc(Cl)c(/C=C/CC(C(=O)O)C(=O)O)c1.
What is the InChIKey of 2-[(E)-3-(5-amino-2-chlorophenyl)prop-2-enyl]propanedioic acid?
The InChIKey is XCBHXGVRWYDKGF-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H12ClNO4/c13-10-5-4-8(14)6-7(10)2-1-3-9(11(15)16)12(17)18/h1-2,4-6,9H,3,14H2,(H,15,16)(H,17,18)/b2-1+.
What are the key properties of 2-[(E)-3-(5-amino-2-chlorophenyl)prop-2-enyl]propanedioic acid?
2-[(E)-3-(5-amino-2-chlorophenyl)prop-2-enyl]propanedioic acid has a molecular weight of 269.68 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(5-amino-2-chlorophenyl)prop-2-enyl]propanedioic acid is sourced from PubChem (CID 67900266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).