(3-nitrophenyl)methyl 3-(propanoylamino)benzoate

C17H16N2O5 — CID 891541

IUPAC(3-nitrophenyl)methyl 3-(propanoylamino)benzoate
SMILESCCC(=O)Nc1cccc(C(=O)OCc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H16N2O5/c1-2-16(20)18-14-7-4-6-13(10-14)17(21)24-11-12-5-3-8-15(9-12)19(22)23/h3-10H,2,11H2,1H3,(H,18,20)
InChIKeyUOJRMGUARHLASY-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.30
Rot. Bonds6

About (3-nitrophenyl)methyl 3-(propanoylamino)benzoate

(3-nitrophenyl)methyl 3-(propanoylamino)benzoate (PubChem CID 891541) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 3-(propanoylamino)benzoate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 3-(propanoylamino)benzoate
PubChem CID891541
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name(3-nitrophenyl)methyl 3-(propanoylamino)benzoate
SMILESCCC(=O)Nc1cccc(C(=O)OCc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H16N2O5/c1-2-16(20)18-14-7-4-6-13(10-14)17(21)24-11-12-5-3-8-15(9-12)19(22)23/h3-10H,2,11H2,1H3,(H,18,20)
InChIKeyUOJRMGUARHLASY-UHFFFAOYSA-N
XLogP3.30
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.30
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-(2-methylpropanoylamino)benzoate
CID 965891
(3-nitrophenyl)methyl 3-[(3-methylbenzoyl)amino]benzoate
CID 3916843
(3-nitrophenyl)methyl 3-phenoxybenzoate
CID 2097644
ethyl 3-[(3-nitrophenyl)methylsulfonylamino]benzoate
CID 28636555
2-oxopropyl 3-(propanoylamino)benzoate
CID 954186
(3-nitrophenyl)methyl 2-acetamidobenzoate
CID 891381
[3-(4-nitrophenoxy)phenyl]methyl 3-[(4-tert-butylbenzoyl)amino]benzoate
CID 126187357
[2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506640
benzyl 3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoylamino]benzoate
CID 166264327
[2-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788413
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-nitrobenzoate
CID 2623672

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 3-(propanoylamino)benzoate?
The IUPAC name of (3-nitrophenyl)methyl 3-(propanoylamino)benzoate (CID 891541) is (3-nitrophenyl)methyl 3-(propanoylamino)benzoate.
What is the SMILES notation for (3-nitrophenyl)methyl 3-(propanoylamino)benzoate?
The canonical SMILES for (3-nitrophenyl)methyl 3-(propanoylamino)benzoate is CCC(=O)Nc1cccc(C(=O)OCc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of (3-nitrophenyl)methyl 3-(propanoylamino)benzoate?
The InChIKey is UOJRMGUARHLASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-2-16(20)18-14-7-4-6-13(10-14)17(21)24-11-12-5-3-8-15(9-12)19(22)23/h3-10H,2,11H2,1H3,(H,18,20).
What are the key properties of (3-nitrophenyl)methyl 3-(propanoylamino)benzoate?
(3-nitrophenyl)methyl 3-(propanoylamino)benzoate has a molecular weight of 328.32 g/mol, XLogP of 3.30, 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-(propanoylamino)benzoate is sourced from PubChem (CID 891541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).