4-acetamido-3-chloro-5-nitrobenzoic acid

C9H7ClN2O5 — CID 154365405

IUPAC4-acetamido-3-chloro-5-nitrobenzoic acid
SMILESCC(=O)Nc1c(Cl)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7ClN2O5/c1-4(13)11-8-6(10)2-5(9(14)15)3-7(8)12(16)17/h2-3H,1H3,(H,11,13)(H,14,15)
InChIKeyATQJBKNHWBXIPY-UHFFFAOYSA-N
MW258.62 g/mol
LogP1.90
Rot. Bonds3

About 4-acetamido-3-chloro-5-nitrobenzoic acid

4-acetamido-3-chloro-5-nitrobenzoic acid (PubChem CID 154365405) has the molecular formula C9H7ClN2O5 and a molecular weight of 258.62 g/mol. Its IUPAC name is 4-acetamido-3-chloro-5-nitrobenzoic acid.

Molecular Properties

Compound Name4-acetamido-3-chloro-5-nitrobenzoic acid
PubChem CID154365405
Molecular FormulaC9H7ClN2O5
Molecular Weight258.62 g/mol
Exact Mass258.00
IUPAC Name4-acetamido-3-chloro-5-nitrobenzoic acid
SMILESCC(=O)Nc1c(Cl)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7ClN2O5/c1-4(13)11-8-6(10)2-5(9(14)15)3-7(8)12(16)17/h2-3H,1H3,(H,11,13)(H,14,15)
InChIKeyATQJBKNHWBXIPY-UHFFFAOYSA-N
XLogP1.90
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.62
LogP ≤ 51.90
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-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 134828491
3-chloro-4-methyl-5-nitrobenzoic acid
CID 22107457
4-(methylamino)-3,5-dinitrobenzoic acid
CID 3533426
N-(2-chloro-4-ethoxy-6-nitrophenyl)acetamide
CID 91674197
3,5-dinitro-4-[(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 10019069
N-(3,4,6-trichloro-2-nitrophenyl)acetamide
CID 4582781
N-(2-bromo-3-chloro-4-methyl-6-nitrophenyl)acetamide
CID 75124042
4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid
CID 7103891
3-chloro-4-(methylamino)-N-(2-methylbutan-2-yl)-5-nitrobenzamide
CID 62173035
4-(4-iodoanilino)-3,5-dinitrobenzoic acid
CID 23797171
3-chloro-5-nitro-4-(trifluoromethoxy)benzoic acid
CID 121234311
[3-chloro-4-(methylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 62173229

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-3-chloro-5-nitrobenzoic acid?
The IUPAC name of 4-acetamido-3-chloro-5-nitrobenzoic acid (CID 154365405) is 4-acetamido-3-chloro-5-nitrobenzoic acid.
What is the SMILES notation for 4-acetamido-3-chloro-5-nitrobenzoic acid?
The canonical SMILES for 4-acetamido-3-chloro-5-nitrobenzoic acid is CC(=O)Nc1c(Cl)cc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-acetamido-3-chloro-5-nitrobenzoic acid?
The InChIKey is ATQJBKNHWBXIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O5/c1-4(13)11-8-6(10)2-5(9(14)15)3-7(8)12(16)17/h2-3H,1H3,(H,11,13)(H,14,15).
What are the key properties of 4-acetamido-3-chloro-5-nitrobenzoic acid?
4-acetamido-3-chloro-5-nitrobenzoic acid has a molecular weight of 258.62 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-3-chloro-5-nitrobenzoic acid is sourced from PubChem (CID 154365405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).