(3-nitrophenyl)methyl 3-(2-methylpropanoylamino)benzoate

C18H18N2O5 — CID 965891

IUPAC(3-nitrophenyl)methyl 3-(2-methylpropanoylamino)benzoate
SMILESCC(C)C(=O)Nc1cccc(C(=O)OCc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H18N2O5/c1-12(2)17(21)19-15-7-4-6-14(10-15)18(22)25-11-13-5-3-8-16(9-13)20(23)24/h3-10,12H,11H2,1-2H3,(H,19,21)
InChIKeyLLXGNQBVRCHLDE-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.55
Rot. Bonds6

About (3-nitrophenyl)methyl 3-(2-methylpropanoylamino)benzoate

(3-nitrophenyl)methyl 3-(2-methylpropanoylamino)benzoate (PubChem CID 965891) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 3-(2-methylpropanoylamino)benzoate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 3-(2-methylpropanoylamino)benzoate
PubChem CID965891
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name(3-nitrophenyl)methyl 3-(2-methylpropanoylamino)benzoate
SMILESCC(C)C(=O)Nc1cccc(C(=O)OCc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H18N2O5/c1-12(2)17(21)19-15-7-4-6-14(10-15)18(22)25-11-13-5-3-8-16(9-13)20(23)24/h3-10,12H,11H2,1-2H3,(H,19,21)
InChIKeyLLXGNQBVRCHLDE-UHFFFAOYSA-N
XLogP3.55
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.55
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

(3-nitrophenyl)methyl 3-acetamidobenzoate
CID 2582139
(3-nitrophenyl)methyl 3-(propanoylamino)benzoate
CID 891541
(3-nitrophenyl)methyl 3-[(3-methylbenzoyl)amino]benzoate
CID 3916843
(3,4-dichlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate
CID 1306190
(4-chlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate
CID 2462278
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
[3-(2-methylpropanoylamino)phenyl]methyl 2-methylpropanoate
CID 58730762
(3-nitrophenyl)methyl 3-phenoxybenzoate
CID 2097644
propan-2-yl 3-[(3-nitrobenzoyl)amino]benzoate
CID 23849037
methyl 3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]-5-nitrobenzoate
CID 46412308
(3-nitrophenyl)methyl 2-acetamidobenzoate
CID 891381
N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3-nitrobenzamide
CID 18277729

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 3-(2-methylpropanoylamino)benzoate?
The IUPAC name of (3-nitrophenyl)methyl 3-(2-methylpropanoylamino)benzoate (CID 965891) is (3-nitrophenyl)methyl 3-(2-methylpropanoylamino)benzoate.
What is the SMILES notation for (3-nitrophenyl)methyl 3-(2-methylpropanoylamino)benzoate?
The canonical SMILES for (3-nitrophenyl)methyl 3-(2-methylpropanoylamino)benzoate is CC(C)C(=O)Nc1cccc(C(=O)OCc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of (3-nitrophenyl)methyl 3-(2-methylpropanoylamino)benzoate?
The InChIKey is LLXGNQBVRCHLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-12(2)17(21)19-15-7-4-6-14(10-15)18(22)25-11-13-5-3-8-16(9-13)20(23)24/h3-10,12H,11H2,1-2H3,(H,19,21).
What are the key properties of (3-nitrophenyl)methyl 3-(2-methylpropanoylamino)benzoate?
(3-nitrophenyl)methyl 3-(2-methylpropanoylamino)benzoate has a molecular weight of 342.35 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 3-(2-methylpropanoylamino)benzoate is sourced from PubChem (CID 965891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).