[3-(phenylcarbamoyl)phenyl]methyl nitrate

C14H12N2O4 — CID 56673410

IUPAC[3-(phenylcarbamoyl)phenyl]methyl nitrate
SMILESO=C(Nc1ccccc1)c1cccc(CO[N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O4/c17-14(15-13-7-2-1-3-8-13)12-6-4-5-11(9-12)10-20-16(18)19/h1-9H,10H2,(H,15,17)
InChIKeySHYMZCCTTNGQHQ-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.65
Rot. Bonds5

About [3-(phenylcarbamoyl)phenyl]methyl nitrate

[3-(phenylcarbamoyl)phenyl]methyl nitrate (PubChem CID 56673410) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is [3-(phenylcarbamoyl)phenyl]methyl nitrate.

Molecular Properties

Compound Name[3-(phenylcarbamoyl)phenyl]methyl nitrate
PubChem CID56673410
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name[3-(phenylcarbamoyl)phenyl]methyl nitrate
SMILESO=C(Nc1ccccc1)c1cccc(CO[N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O4/c17-14(15-13-7-2-1-3-8-13)12-6-4-5-11(9-12)10-20-16(18)19/h1-9H,10H2,(H,15,17)
InChIKeySHYMZCCTTNGQHQ-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'}

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Related Compounds

[4-(phenylcarbamoyl)phenyl]methyl nitrate
CID 56659561
3-[(2-chloro-4-nitrophenoxy)methyl]-N-phenylbenzamide
CID 52688047
N-phenyl-3-(sulfanylmethyl)benzamide
CID 18007783
3-[(1-oxidopyridin-1-ium-2-yl)oxymethyl]-N-phenylbenzamide
CID 75363694
[2-[[3-(nitrooxymethyl)phenyl]carbamoyl]phenyl] acetate
CID 11738993
4-benzamido-N-[3-(methoxymethyl)phenyl]benzamide
CID 32639408
N-phenyl-3-(2-phenylacetyl)benzamide
CID 162068879
3-[(4-chlorophenoxy)methyl]-N-(3-nitrophenyl)benzamide
CID 1225516
3-(methoxymethyl)-N-[3-(methylcarbamoyl)phenyl]benzamide
CID 17471157
N-benzyl-3-[(4-nitrobenzoyl)amino]benzamide
CID 28638777
N-(3-nitrophenyl)-3-(2-phenylethoxy)benzamide
CID 17134273
N-(3-iodophenyl)-3-(methoxymethyl)benzamide
CID 7603133

Frequently Asked Questions

What is the IUPAC name of [3-(phenylcarbamoyl)phenyl]methyl nitrate?
The IUPAC name of [3-(phenylcarbamoyl)phenyl]methyl nitrate (CID 56673410) is [3-(phenylcarbamoyl)phenyl]methyl nitrate.
What is the SMILES notation for [3-(phenylcarbamoyl)phenyl]methyl nitrate?
The canonical SMILES for [3-(phenylcarbamoyl)phenyl]methyl nitrate is O=C(Nc1ccccc1)c1cccc(CO[N+](=O)[O-])c1.
What is the InChIKey of [3-(phenylcarbamoyl)phenyl]methyl nitrate?
The InChIKey is SHYMZCCTTNGQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c17-14(15-13-7-2-1-3-8-13)12-6-4-5-11(9-12)10-20-16(18)19/h1-9H,10H2,(H,15,17).
What are the key properties of [3-(phenylcarbamoyl)phenyl]methyl nitrate?
[3-(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 [3-(phenylcarbamoyl)phenyl]methyl nitrate is sourced from PubChem (CID 56673410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).