[2-[[3-(nitrooxymethyl)phenyl]carbamoyl]phenyl] acetate

C16H14N2O6 — CID 11738993

IUPAC[2-[[3-(nitrooxymethyl)phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1cccc(CO[N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O6/c1-11(19)24-15-8-3-2-7-14(15)16(20)17-13-6-4-5-12(9-13)10-23-18(21)22/h2-9H,10H2,1H3,(H,17,20)
InChIKeyIFFUOEBKQXTFPH-UHFFFAOYSA-N
MW330.30 g/mol
LogP2.57
Rot. Bonds6

About [2-[[3-(nitrooxymethyl)phenyl]carbamoyl]phenyl] acetate

[2-[[3-(nitrooxymethyl)phenyl]carbamoyl]phenyl] acetate (PubChem CID 11738993) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is [2-[[3-(nitrooxymethyl)phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[[3-(nitrooxymethyl)phenyl]carbamoyl]phenyl] acetate
PubChem CID11738993
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name[2-[[3-(nitrooxymethyl)phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1cccc(CO[N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O6/c1-11(19)24-15-8-3-2-7-14(15)16(20)17-13-6-4-5-12(9-13)10-23-18(21)22/h2-9H,10H2,1H3,(H,17,20)
InChIKeyIFFUOEBKQXTFPH-UHFFFAOYSA-N
XLogP2.57
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3-nitrophenyl)carbamoyl]phenyl] acetate
CID 3365473
[3-(phenylcarbamoyl)phenyl]methyl nitrate
CID 56673410
[2-[2-(nitrooxymethyl)phenyl]sulfanylcarbonylphenyl] acetate;[2-[3-(nitrooxymethyl)phenyl]sulfanylcarbonylphenyl] acetate
CID 90913691
[2-(5-nitrooxypentylcarbamoyl)phenyl] acetate
CID 69089144
N-[3-(hydroxymethyl)phenyl]-2-methoxybenzamide
CID 51891435
5-[(2-acetyloxybenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 123212588
[2-[(4-iodophenyl)carbamoyl]phenyl] acetate
CID 3361929
[3-(nitrooxymethyl)phenyl] 2-methoxybenzoate
CID 144902850
2-[(3-methylphenyl)methoxy]-N-phenylbenzamide
CID 18280998
2-[[3-(methoxymethyl)phenyl]carbamoyl]benzoyl chloride
CID 142115034
2-iodo-N-[3-(methoxymethyl)phenyl]benzamide
CID 1313720
2-nitro-N-(3-phenylmethoxyphenyl)benzamide
CID 17085980

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(nitrooxymethyl)phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [2-[[3-(nitrooxymethyl)phenyl]carbamoyl]phenyl] acetate (CID 11738993) is [2-[[3-(nitrooxymethyl)phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[[3-(nitrooxymethyl)phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [2-[[3-(nitrooxymethyl)phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)Nc1cccc(CO[N+](=O)[O-])c1.
What is the InChIKey of [2-[[3-(nitrooxymethyl)phenyl]carbamoyl]phenyl] acetate?
The InChIKey is IFFUOEBKQXTFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6/c1-11(19)24-15-8-3-2-7-14(15)16(20)17-13-6-4-5-12(9-13)10-23-18(21)22/h2-9H,10H2,1H3,(H,17,20).
What are the key properties of [2-[[3-(nitrooxymethyl)phenyl]carbamoyl]phenyl] acetate?
[2-[[3-(nitrooxymethyl)phenyl]carbamoyl]phenyl] acetate has a molecular weight of 330.30 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(nitrooxymethyl)phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 11738993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).