2-[[2-(2-methylpropanoyl)-4-nitrophenyl]carbamoyl]benzoic acid

C18H16N2O6 — CID 22303379

IUPAC2-[[2-(2-methylpropanoyl)-4-nitrophenyl]carbamoyl]benzoic acid
SMILESCC(C)C(=O)c1cc([N+](=O)[O-])ccc1NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C18H16N2O6/c1-10(2)16(21)14-9-11(20(25)26)7-8-15(14)19-17(22)12-5-3-4-6-13(12)18(23)24/h3-10H,1-2H3,(H,19,22)(H,23,24)
InChIKeyBZBZELDBGVGRKN-UHFFFAOYSA-N
MW356.33 g/mol
LogP3.38
Rot. Bonds6

About 2-[[2-(2-methylpropanoyl)-4-nitrophenyl]carbamoyl]benzoic acid

2-[[2-(2-methylpropanoyl)-4-nitrophenyl]carbamoyl]benzoic acid (PubChem CID 22303379) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is 2-[[2-(2-methylpropanoyl)-4-nitrophenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-(2-methylpropanoyl)-4-nitrophenyl]carbamoyl]benzoic acid
PubChem CID22303379
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name2-[[2-(2-methylpropanoyl)-4-nitrophenyl]carbamoyl]benzoic acid
SMILESCC(C)C(=O)c1cc([N+](=O)[O-])ccc1NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C18H16N2O6/c1-10(2)16(21)14-9-11(20(25)26)7-8-15(14)19-17(22)12-5-3-4-6-13(12)18(23)24/h3-10H,1-2H3,(H,19,22)(H,23,24)
InChIKeyBZBZELDBGVGRKN-UHFFFAOYSA-N
XLogP3.38
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[(2-chlorobenzoyl)amino]-5-nitrobenzoic acid
CID 16776660
2-(2-methylpropanoylamino)-5-nitrobenzoic acid
CID 16770490
5-[3-carboxy-4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]-2-[(2-chloro-5-nitrobenzoyl)amino]benzoic acid
CID 5121715
2-[(2-bromo-4-fluorobenzoyl)amino]-5-nitrobenzoic acid
CID 16771403
2-[(2-methoxyphenyl)carbamoylamino]-5-nitrobenzoic acid
CID 16776347
methyl 2-[(2-hydroxy-4-nitrophenyl)carbamoyl]benzoate
CID 108798714
1-(2-hydroxy-5-nitrophenyl)-2-methylpropan-1-one
CID 13157008
2-(2-methylpropoxycarbonylamino)-5-nitrobenzoic acid
CID 63110695
2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504567
5-nitro-2-(pyrimidine-5-carbonylamino)benzoic acid
CID 102921366
2-amino-N-(2-ethylphenyl)-5-nitrobenzamide
CID 62059857
2-[(3-methylfuran-2-carbonyl)amino]-5-nitrobenzoic acid
CID 16775849

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methylpropanoyl)-4-nitrophenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[2-(2-methylpropanoyl)-4-nitrophenyl]carbamoyl]benzoic acid (CID 22303379) is 2-[[2-(2-methylpropanoyl)-4-nitrophenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[2-(2-methylpropanoyl)-4-nitrophenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[2-(2-methylpropanoyl)-4-nitrophenyl]carbamoyl]benzoic acid is CC(C)C(=O)c1cc([N+](=O)[O-])ccc1NC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-(2-methylpropanoyl)-4-nitrophenyl]carbamoyl]benzoic acid?
The InChIKey is BZBZELDBGVGRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6/c1-10(2)16(21)14-9-11(20(25)26)7-8-15(14)19-17(22)12-5-3-4-6-13(12)18(23)24/h3-10H,1-2H3,(H,19,22)(H,23,24).
What are the key properties of 2-[[2-(2-methylpropanoyl)-4-nitrophenyl]carbamoyl]benzoic acid?
2-[[2-(2-methylpropanoyl)-4-nitrophenyl]carbamoyl]benzoic acid has a molecular weight of 356.33 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methylpropanoyl)-4-nitrophenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 22303379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).