[2-(5-nitrooxypentylcarbamoyl)phenyl] acetate

C14H18N2O6 — CID 69089144

IUPAC[2-(5-nitrooxypentylcarbamoyl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)NCCCCCO[N+](=O)[O-]
InChIInChI=1S/C14H18N2O6/c1-11(17)22-13-8-4-3-7-12(13)14(18)15-9-5-2-6-10-21-16(19)20/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,15,18)
InChIKeyZWEFKRWLPNHLKD-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.72
Rot. Bonds9

About [2-(5-nitrooxypentylcarbamoyl)phenyl] acetate

[2-(5-nitrooxypentylcarbamoyl)phenyl] acetate (PubChem CID 69089144) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is [2-(5-nitrooxypentylcarbamoyl)phenyl] acetate.

Molecular Properties

Compound Name[2-(5-nitrooxypentylcarbamoyl)phenyl] acetate
PubChem CID69089144
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Name[2-(5-nitrooxypentylcarbamoyl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)NCCCCCO[N+](=O)[O-]
InChIInChI=1S/C14H18N2O6/c1-11(17)22-13-8-4-3-7-12(13)14(18)15-9-5-2-6-10-21-16(19)20/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,15,18)
InChIKeyZWEFKRWLPNHLKD-UHFFFAOYSA-N
XLogP1.72
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(4-chloro-4-oxobutyl)carbamoyl]phenyl] acetate
CID 142770173
[2-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 2-acetyloxybenzoate
CID 46913438
2-butoxy-N-[8-[(2-butoxybenzoyl)amino]octyl]benzamide
CID 17233378
[2-[[3-(nitrooxymethyl)phenyl]carbamoyl]phenyl] acetate
CID 11738993
2-[(2-hydroxybenzoyl)amino]ethyl nitrate
CID 23176246
6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
CID 18720465
[1-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-acetyloxybenzoate
CID 46913440
2-methoxy-N-tridecylbenzamide
CID 139819873
N-(6-aminohexyl)-2-dodecoxybenzamide
CID 10319064
2-acetyloxybenzoic acid;1,3-dinitrooxypropan-2-yl nitrate
CID 87410519
[2-[2-(3-methylphenoxy)ethylcarbamoyl]phenyl] acetate
CID 86574466
[2-(acetylcarbamoyl)phenyl] acetate
CID 12538006

Frequently Asked Questions

What is the IUPAC name of [2-(5-nitrooxypentylcarbamoyl)phenyl] acetate?
The IUPAC name of [2-(5-nitrooxypentylcarbamoyl)phenyl] acetate (CID 69089144) is [2-(5-nitrooxypentylcarbamoyl)phenyl] acetate.
What is the SMILES notation for [2-(5-nitrooxypentylcarbamoyl)phenyl] acetate?
The canonical SMILES for [2-(5-nitrooxypentylcarbamoyl)phenyl] acetate is CC(=O)Oc1ccccc1C(=O)NCCCCCO[N+](=O)[O-].
What is the InChIKey of [2-(5-nitrooxypentylcarbamoyl)phenyl] acetate?
The InChIKey is ZWEFKRWLPNHLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6/c1-11(17)22-13-8-4-3-7-12(13)14(18)15-9-5-2-6-10-21-16(19)20/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,15,18).
What are the key properties of [2-(5-nitrooxypentylcarbamoyl)phenyl] acetate?
[2-(5-nitrooxypentylcarbamoyl)phenyl] acetate has a molecular weight of 310.31 g/mol, XLogP of 1.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-nitrooxypentylcarbamoyl)phenyl] acetate is sourced from PubChem (CID 69089144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).