propan-2-yl 4-[(2-methyl-3-nitrobenzoyl)amino]benzoate

C18H18N2O5 — CID 17358306

IUPACpropan-2-yl 4-[(2-methyl-3-nitrobenzoyl)amino]benzoate
SMILESCc1c(C(=O)Nc2ccc(C(=O)OC(C)C)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O5/c1-11(2)25-18(22)13-7-9-14(10-8-13)19-17(21)15-5-4-6-16(12(15)3)20(23)24/h4-11H,1-3H3,(H,19,21)
InChIKeyKAKWZCXCGVYNGU-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.72
Rot. Bonds5

About propan-2-yl 4-[(2-methyl-3-nitrobenzoyl)amino]benzoate

propan-2-yl 4-[(2-methyl-3-nitrobenzoyl)amino]benzoate (PubChem CID 17358306) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is propan-2-yl 4-[(2-methyl-3-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(2-methyl-3-nitrobenzoyl)amino]benzoate
PubChem CID17358306
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Namepropan-2-yl 4-[(2-methyl-3-nitrobenzoyl)amino]benzoate
SMILESCc1c(C(=O)Nc2ccc(C(=O)OC(C)C)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O5/c1-11(2)25-18(22)13-7-9-14(10-8-13)19-17(21)15-5-4-6-16(12(15)3)20(23)24/h4-11H,1-3H3,(H,19,21)
InChIKeyKAKWZCXCGVYNGU-UHFFFAOYSA-N
XLogP3.72
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.72
H-Bond Donors ≤ 51
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-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
propan-2-yl 4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate
CID 19174873
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-2-methyl-3-nitrobenzamide
CID 18231124
N-[4-[(2R)-butan-2-yl]phenyl]-2-methyl-3-nitrobenzamide
CID 1083362
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
2-methyl-N-(4-methylsulfanylphenyl)-3-nitrobenzamide
CID 42369775
N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide
CID 5187625
N-[4-(acetylcarbamothioylamino)phenyl]-2-methyl-3-nitrobenzamide
CID 5230071
N-[4-[acetyl(methyl)amino]phenyl]-2-methyl-3-nitrobenzamide
CID 884405
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706
2-methyl-3-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 960700
N-(3-chloro-4-methylphenyl)-2-methyl-3-nitrobenzamide
CID 710986

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(2-methyl-3-nitrobenzoyl)amino]benzoate?
The IUPAC name of propan-2-yl 4-[(2-methyl-3-nitrobenzoyl)amino]benzoate (CID 17358306) is propan-2-yl 4-[(2-methyl-3-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[(2-methyl-3-nitrobenzoyl)amino]benzoate?
The canonical SMILES for propan-2-yl 4-[(2-methyl-3-nitrobenzoyl)amino]benzoate is Cc1c(C(=O)Nc2ccc(C(=O)OC(C)C)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 4-[(2-methyl-3-nitrobenzoyl)amino]benzoate?
The InChIKey is KAKWZCXCGVYNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-11(2)25-18(22)13-7-9-14(10-8-13)19-17(21)15-5-4-6-16(12(15)3)20(23)24/h4-11H,1-3H3,(H,19,21).
What are the key properties of propan-2-yl 4-[(2-methyl-3-nitrobenzoyl)amino]benzoate?
propan-2-yl 4-[(2-methyl-3-nitrobenzoyl)amino]benzoate has a molecular weight of 342.35 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(2-methyl-3-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 17358306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).