3-(3-acetamidoprop-1-enyl)-2-amino-5-chlorobenzoic acid

C12H13ClN2O3 — CID 169466086

IUPAC3-(3-acetamidoprop-1-enyl)-2-amino-5-chlorobenzoic acid
SMILESCC(=O)NCC=Cc1cc(Cl)cc(C(=O)O)c1N
InChIInChI=1S/C12H13ClN2O3/c1-7(16)15-4-2-3-8-5-9(13)6-10(11(8)14)12(17)18/h2-3,5-6H,4,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyZZCAJTWJPDYWAJ-UHFFFAOYSA-N
MW268.70 g/mol
LogP1.77
Rot. Bonds4

About 3-(3-acetamidoprop-1-enyl)-2-amino-5-chlorobenzoic acid

3-(3-acetamidoprop-1-enyl)-2-amino-5-chlorobenzoic acid (PubChem CID 169466086) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 3-(3-acetamidoprop-1-enyl)-2-amino-5-chlorobenzoic acid.

Molecular Properties

Compound Name3-(3-acetamidoprop-1-enyl)-2-amino-5-chlorobenzoic acid
PubChem CID169466086
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name3-(3-acetamidoprop-1-enyl)-2-amino-5-chlorobenzoic acid
SMILESCC(=O)NCC=Cc1cc(Cl)cc(C(=O)O)c1N
InChIInChI=1S/C12H13ClN2O3/c1-7(16)15-4-2-3-8-5-9(13)6-10(11(8)14)12(17)18/h2-3,5-6H,4,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyZZCAJTWJPDYWAJ-UHFFFAOYSA-N
XLogP1.77
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-chloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170491095
5-(3-acetamidoprop-1-enyl)-2-chloropyridine-4-carboxylic acid
CID 169465856
N-[3-(2-amino-5-chloro-3-pyridinyl)prop-2-enyl]acetamide
CID 169465064
2-amino-3-(2-carboxyethenyl)-5-chlorobenzoic acid
CID 169460835
N-[3-(5-chloro-2-fluorophenyl)prop-2-enyl]acetamide
CID 169464994
4-(3-acetamidoprop-1-enyl)-2,5-difluorobenzoic acid
CID 169466002
N-[3-(4-amino-2,5-dichlorophenyl)prop-2-enyl]acetamide
CID 169465500
5-(3-acetamidoprop-1-enyl)-2-aminopyridine-3-carboxylic acid
CID 169465798
N-[3-(3-amino-6-chloropyridazin-4-yl)prop-2-enyl]acetamide
CID 169465223
N-[3-(2-amino-4-chloropyrimidin-5-yl)prop-2-enyl]acetamide
CID 169465228
3-(3-acetamidoprop-1-enyl)-2-methylbenzoic acid
CID 169465735
N-[3-(2-bromo-4-chlorophenyl)prop-2-enyl]acetamide
CID 169466504

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetamidoprop-1-enyl)-2-amino-5-chlorobenzoic acid?
The IUPAC name of 3-(3-acetamidoprop-1-enyl)-2-amino-5-chlorobenzoic acid (CID 169466086) is 3-(3-acetamidoprop-1-enyl)-2-amino-5-chlorobenzoic acid.
What is the SMILES notation for 3-(3-acetamidoprop-1-enyl)-2-amino-5-chlorobenzoic acid?
The canonical SMILES for 3-(3-acetamidoprop-1-enyl)-2-amino-5-chlorobenzoic acid is CC(=O)NCC=Cc1cc(Cl)cc(C(=O)O)c1N.
What is the InChIKey of 3-(3-acetamidoprop-1-enyl)-2-amino-5-chlorobenzoic acid?
The InChIKey is ZZCAJTWJPDYWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-7(16)15-4-2-3-8-5-9(13)6-10(11(8)14)12(17)18/h2-3,5-6H,4,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-(3-acetamidoprop-1-enyl)-2-amino-5-chlorobenzoic acid?
3-(3-acetamidoprop-1-enyl)-2-amino-5-chlorobenzoic acid has a molecular weight of 268.70 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetamidoprop-1-enyl)-2-amino-5-chlorobenzoic acid is sourced from PubChem (CID 169466086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).