(3-nitrophenyl)methyl 3-acetamidobenzoate

C16H14N2O5 — CID 2582139

IUPAC(3-nitrophenyl)methyl 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H14N2O5/c1-11(19)17-14-6-3-5-13(9-14)16(20)23-10-12-4-2-7-15(8-12)18(21)22/h2-9H,10H2,1H3,(H,17,19)
InChIKeyMEDXKIAQCPQRFP-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.91
Rot. Bonds5

About (3-nitrophenyl)methyl 3-acetamidobenzoate

(3-nitrophenyl)methyl 3-acetamidobenzoate (PubChem CID 2582139) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 3-acetamidobenzoate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 3-acetamidobenzoate
PubChem CID2582139
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name(3-nitrophenyl)methyl 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H14N2O5/c1-11(19)17-14-6-3-5-13(9-14)16(20)23-10-12-4-2-7-15(8-12)18(21)22/h2-9H,10H2,1H3,(H,17,19)
InChIKeyMEDXKIAQCPQRFP-UHFFFAOYSA-N
XLogP2.91
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.91
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-(propanoylamino)benzoate
CID 891541
(3-nitrophenyl)methyl 3-(2-methylpropanoylamino)benzoate
CID 965891
(3-nitrophenyl)methyl 3-[(3-methylbenzoyl)amino]benzoate
CID 3916843
(3-nitrophenyl)methyl 2-acetamidobenzoate
CID 891381
(3-nitrophenyl)methyl 3-phenoxybenzoate
CID 2097644
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
ethyl 3-[(3-nitrophenyl)methylsulfonylamino]benzoate
CID 28636555
[3-(4-nitrophenoxy)phenyl]methyl 3-[(4-tert-butylbenzoyl)amino]benzoate
CID 126187357
benzyl 3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoylamino]benzoate
CID 166264327
ethyl 3-acetamidobenzoate
CID 700589
(2,6-dichlorophenyl)methyl 3-acetamidobenzoate
CID 976117
ethane;methyl 3-nitrobenzoate
CID 166455377

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 3-acetamidobenzoate?
The IUPAC name of (3-nitrophenyl)methyl 3-acetamidobenzoate (CID 2582139) is (3-nitrophenyl)methyl 3-acetamidobenzoate.
What is the SMILES notation for (3-nitrophenyl)methyl 3-acetamidobenzoate?
The canonical SMILES for (3-nitrophenyl)methyl 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)OCc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of (3-nitrophenyl)methyl 3-acetamidobenzoate?
The InChIKey is MEDXKIAQCPQRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-11(19)17-14-6-3-5-13(9-14)16(20)23-10-12-4-2-7-15(8-12)18(21)22/h2-9H,10H2,1H3,(H,17,19).
What are the key properties of (3-nitrophenyl)methyl 3-acetamidobenzoate?
(3-nitrophenyl)methyl 3-acetamidobenzoate has a molecular weight of 314.30 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 3-acetamidobenzoate is sourced from PubChem (CID 2582139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).