2-[(4-acetylphenyl)carbamoyl]-3-nitrobenzoate

C16H11N2O6- — CID 3588857

IUPAC2-[(4-acetylphenyl)carbamoyl]-3-nitrobenzoate
SMILESCC(=O)c1ccc(NC(=O)c2c(C(=O)[O-])cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H12N2O6/c1-9(19)10-5-7-11(8-6-10)17-15(20)14-12(16(21)22)3-2-4-13(14)18(23)24/h2-8H,1H3,(H,17,20)(H,21,22)/p-1
InChIKeyGAQJBULSLBTNGJ-UHFFFAOYSA-M
MW327.27 g/mol
LogP1.41
Rot. Bonds5

About 2-[(4-acetylphenyl)carbamoyl]-3-nitrobenzoate

2-[(4-acetylphenyl)carbamoyl]-3-nitrobenzoate (PubChem CID 3588857) has the molecular formula C16H11N2O6- and a molecular weight of 327.27 g/mol. Its IUPAC name is 2-[(4-acetylphenyl)carbamoyl]-3-nitrobenzoate.

Molecular Properties

Compound Name2-[(4-acetylphenyl)carbamoyl]-3-nitrobenzoate
PubChem CID3588857
Molecular FormulaC16H11N2O6-
Molecular Weight327.27 g/mol
Exact Mass327.06
IUPAC Name2-[(4-acetylphenyl)carbamoyl]-3-nitrobenzoate
SMILESCC(=O)c1ccc(NC(=O)c2c(C(=O)[O-])cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H12N2O6/c1-9(19)10-5-7-11(8-6-10)17-15(20)14-12(16(21)22)3-2-4-13(14)18(23)24/h2-8H,1H3,(H,17,20)(H,21,22)/p-1
InChIKeyGAQJBULSLBTNGJ-UHFFFAOYSA-M
XLogP1.41
TPSA129.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[(2-carboxy-6-nitrobenzoyl)amino]-2-oxidobenzoate
CID 54707581
sodium 2-carboxy-3-nitrobenzoate
CID 70569623
2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
azanium 2-carbamoyl-3-nitrobenzoate
CID 22626949
N-(2-acetyl-6-nitrophenyl)acetamide
CID 4639280
N-(4-acetylphenyl)-N'-(3-nitrophenyl)oxamide
CID 108513258
N-(4-methoxyphenyl)-2-methyl-6-nitrobenzamide
CID 18174615
propan-2-yl 4-[(2-methyl-3-nitrobenzoyl)amino]benzoate
CID 17358306
2-methyl-N-[4-[[(2-nitrobenzoyl)amino]carbamoyl]phenyl]benzamide
CID 3393738
N-[4-(2-hydroxyethyl)phenyl]-2-methyl-6-nitrobenzamide
CID 150262373
N-[4-(acetylcarbamothioylamino)phenyl]-2-methyl-3-nitrobenzamide
CID 5230071
N-(4-acetylphenyl)-2-(2-nitrophenoxy)acetamide
CID 717260

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetylphenyl)carbamoyl]-3-nitrobenzoate?
The IUPAC name of 2-[(4-acetylphenyl)carbamoyl]-3-nitrobenzoate (CID 3588857) is 2-[(4-acetylphenyl)carbamoyl]-3-nitrobenzoate.
What is the SMILES notation for 2-[(4-acetylphenyl)carbamoyl]-3-nitrobenzoate?
The canonical SMILES for 2-[(4-acetylphenyl)carbamoyl]-3-nitrobenzoate is CC(=O)c1ccc(NC(=O)c2c(C(=O)[O-])cccc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[(4-acetylphenyl)carbamoyl]-3-nitrobenzoate?
The InChIKey is GAQJBULSLBTNGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12N2O6/c1-9(19)10-5-7-11(8-6-10)17-15(20)14-12(16(21)22)3-2-4-13(14)18(23)24/h2-8H,1H3,(H,17,20)(H,21,22)/p-1.
What are the key properties of 2-[(4-acetylphenyl)carbamoyl]-3-nitrobenzoate?
2-[(4-acetylphenyl)carbamoyl]-3-nitrobenzoate has a molecular weight of 327.27 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetylphenyl)carbamoyl]-3-nitrobenzoate is sourced from PubChem (CID 3588857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).