[4-(phenylcarbamoyl)phenyl]methyl nitrate

C14H12N2O4 — CID 56659561

IUPAC[4-(phenylcarbamoyl)phenyl]methyl nitrate
SMILESO=C(Nc1ccccc1)c1ccc(CO[N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O4/c17-14(15-13-4-2-1-3-5-13)12-8-6-11(7-9-12)10-20-16(18)19/h1-9H,10H2,(H,15,17)
InChIKeyUEQZCAJCSPCXTE-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.65
Rot. Bonds5

About [4-(phenylcarbamoyl)phenyl]methyl nitrate

[4-(phenylcarbamoyl)phenyl]methyl nitrate (PubChem CID 56659561) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is [4-(phenylcarbamoyl)phenyl]methyl nitrate.

Molecular Properties

Compound Name[4-(phenylcarbamoyl)phenyl]methyl nitrate
PubChem CID56659561
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name[4-(phenylcarbamoyl)phenyl]methyl nitrate
SMILESO=C(Nc1ccccc1)c1ccc(CO[N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O4/c17-14(15-13-4-2-1-3-5-13)12-8-6-11(7-9-12)10-20-16(18)19/h1-9H,10H2,(H,15,17)
InChIKeyUEQZCAJCSPCXTE-UHFFFAOYSA-N
XLogP2.65
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-(phenylcarbamoyl)phenyl]methyl nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(phenylcarbamoyl)phenyl]methyl nitrate
CID 56673410
4-[(2-nitro-3-pyridinyl)oxymethyl]-N-phenylbenzamide
CID 40662450
4-[(5-methyl-2-nitrophenoxy)methyl]-N-phenylbenzamide
CID 42018969
4-[(2-formyl-4-nitrophenoxy)methyl]-N-phenylbenzamide
CID 8534889
N-[4-(phenoxymethyl)phenyl]benzamide
CID 141092226
4-(2-amino-2-sulfanylideneethyl)-N-phenylbenzamide
CID 82179511
4-(4-nitrophenoxy)-N-phenylbenzamide
CID 2977930
[4-(phenylcarbamoyl)phenyl]methyl (E)-but-2-enoate
CID 7981070
4-(phenylcarbamoyl)benzoate
CID 158012761
[4-(phenylcarbamoyl)phenyl]methyl 2-methyl-2-phenylpropanoate
CID 7984589
[4-(phenylcarbamoyl)phenyl]methyl 2,6-dichlorobenzoate
CID 7723510
N-[4-(sulfanylmethyl)phenyl]benzamide
CID 130322927

Frequently Asked Questions

What is the IUPAC name of [4-(phenylcarbamoyl)phenyl]methyl nitrate?
The IUPAC name of [4-(phenylcarbamoyl)phenyl]methyl nitrate (CID 56659561) is [4-(phenylcarbamoyl)phenyl]methyl nitrate.
What is the SMILES notation for [4-(phenylcarbamoyl)phenyl]methyl nitrate?
The canonical SMILES for [4-(phenylcarbamoyl)phenyl]methyl nitrate is O=C(Nc1ccccc1)c1ccc(CO[N+](=O)[O-])cc1.
What is the InChIKey of [4-(phenylcarbamoyl)phenyl]methyl nitrate?
The InChIKey is UEQZCAJCSPCXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c17-14(15-13-4-2-1-3-5-13)12-8-6-11(7-9-12)10-20-16(18)19/h1-9H,10H2,(H,15,17).
What are the key properties of [4-(phenylcarbamoyl)phenyl]methyl nitrate?
[4-(phenylcarbamoyl)phenyl]methyl nitrate has a molecular weight of 272.26 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(phenylcarbamoyl)phenyl]methyl nitrate is sourced from PubChem (CID 56659561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).