2-(3-acetamidoprop-1-enyl)-3-nitrobenzoic acid

C12H12N2O5 — CID 169466339

IUPAC2-(3-acetamidoprop-1-enyl)-3-nitrobenzoic acid
SMILESCC(=O)NCC=Cc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O5/c1-8(15)13-7-3-5-9-10(12(16)17)4-2-6-11(9)14(18)19/h2-6H,7H2,1H3,(H,13,15)(H,16,17)
InChIKeyCNYXOBAAFURNAI-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.44
Rot. Bonds5

About 2-(3-acetamidoprop-1-enyl)-3-nitrobenzoic acid

2-(3-acetamidoprop-1-enyl)-3-nitrobenzoic acid (PubChem CID 169466339) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is 2-(3-acetamidoprop-1-enyl)-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-(3-acetamidoprop-1-enyl)-3-nitrobenzoic acid
PubChem CID169466339
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name2-(3-acetamidoprop-1-enyl)-3-nitrobenzoic acid
SMILESCC(=O)NCC=Cc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O5/c1-8(15)13-7-3-5-9-10(12(16)17)4-2-6-11(9)14(18)19/h2-6H,7H2,1H3,(H,13,15)(H,16,17)
InChIKeyCNYXOBAAFURNAI-UHFFFAOYSA-N
XLogP1.44
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-methyl-6-nitrophenyl)prop-2-enyl]acetamide
CID 169465901
3-nitro-2-(4-sulfanylbut-1-enyl)benzoic acid
CID 170479211
3-(3-acetamidoprop-1-enyl)-2-methylbenzoic acid
CID 169465735
N-[3-(7-nitro-2H-indazol-3-yl)prop-2-enyl]acetamide
CID 169466269
N-[3-(3-amino-2-nitrophenyl)prop-2-enyl]acetamide
CID 169465811
N-[3-(3-fluoro-4-nitrophenyl)prop-2-enyl]acetamide
CID 169465865
2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-nitrobenzoic acid
CID 127260200
N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103113652
benzene;2-nitrobenzoic acid
CID 19891435
2-chloro-N-(3-methylbut-2-enyl)-3-nitrobenzamide
CID 106186457
benzyl N-[3-(2-methyl-3-nitrophenyl)prop-2-enyl]carbamate
CID 169472067
N-[3-(2-amino-5-methoxy-3-nitrophenyl)prop-2-enyl]acetamide
CID 169466328

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamidoprop-1-enyl)-3-nitrobenzoic acid?
The IUPAC name of 2-(3-acetamidoprop-1-enyl)-3-nitrobenzoic acid (CID 169466339) is 2-(3-acetamidoprop-1-enyl)-3-nitrobenzoic acid.
What is the SMILES notation for 2-(3-acetamidoprop-1-enyl)-3-nitrobenzoic acid?
The canonical SMILES for 2-(3-acetamidoprop-1-enyl)-3-nitrobenzoic acid is CC(=O)NCC=Cc1c(C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-acetamidoprop-1-enyl)-3-nitrobenzoic acid?
The InChIKey is CNYXOBAAFURNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-8(15)13-7-3-5-9-10(12(16)17)4-2-6-11(9)14(18)19/h2-6H,7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-(3-acetamidoprop-1-enyl)-3-nitrobenzoic acid?
2-(3-acetamidoprop-1-enyl)-3-nitrobenzoic acid has a molecular weight of 264.24 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetamidoprop-1-enyl)-3-nitrobenzoic acid is sourced from PubChem (CID 169466339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).