[2-(2-nitrooxypropylcarbamoyl)phenyl] furan-2-carboxylate

C15H14N2O7 — CID 23362176

IUPAC[2-(2-nitrooxypropylcarbamoyl)phenyl] furan-2-carboxylate
SMILESCC(CNC(=O)c1ccccc1OC(=O)c1ccco1)O[N+](=O)[O-]
InChIInChI=1S/C15H14N2O7/c1-10(24-17(20)21)9-16-14(18)11-5-2-3-6-12(11)23-15(19)13-7-4-8-22-13/h2-8,10H,9H2,1H3,(H,16,18)
InChIKeyYJPDKWPRIMNGNT-UHFFFAOYSA-N
MW334.28 g/mol
LogP1.83
Rot. Bonds7

About [2-(2-nitrooxypropylcarbamoyl)phenyl] furan-2-carboxylate

[2-(2-nitrooxypropylcarbamoyl)phenyl] furan-2-carboxylate (PubChem CID 23362176) has the molecular formula C15H14N2O7 and a molecular weight of 334.28 g/mol. Its IUPAC name is [2-(2-nitrooxypropylcarbamoyl)phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-(2-nitrooxypropylcarbamoyl)phenyl] furan-2-carboxylate
PubChem CID23362176
Molecular FormulaC15H14N2O7
Molecular Weight334.28 g/mol
Exact Mass334.08
IUPAC Name[2-(2-nitrooxypropylcarbamoyl)phenyl] furan-2-carboxylate
SMILESCC(CNC(=O)c1ccccc1OC(=O)c1ccco1)O[N+](=O)[O-]
InChIInChI=1S/C15H14N2O7/c1-10(24-17(20)21)9-16-14(18)11-5-2-3-6-12(11)23-15(19)13-7-4-8-22-13/h2-8,10H,9H2,1H3,(H,16,18)
InChIKeyYJPDKWPRIMNGNT-UHFFFAOYSA-N
XLogP1.83
TPSA120.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-methylpropoxycarbonyloxy)phenyl] furan-2-carboxylate
CID 91700704
2-ethoxy-N-[2-(furan-2-yl)-2-methoxyethyl]benzamide
CID 121145492
N'-(2-methoxybenzoyl)furan-2-carbohydrazide
CID 789942
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-[(4-fluorophenyl)methoxy]benzamide
CID 55332202
N-[4-[[(2-ethoxybenzoyl)amino]methyl]phenyl]furan-2-carboxamide
CID 42017998
[2-(propanoylamino)phenyl] furan-2-carboxylate
CID 23010896
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2-methoxybenzamide
CID 2382187
[2-(4-methoxybenzoyl)oxyphenyl] furan-2-carboxylate
CID 91715138
[2-(2,6-difluorobenzoyl)oxyphenyl] furan-2-carboxylate
CID 91716966
(4-bromo-2-methoxycarbonylphenyl) furan-2-carboxylate
CID 4289720
2-phenylmethoxy-N-(2-phenylpropyl)benzamide
CID 133164529
[1-(benzylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate
CID 647241

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitrooxypropylcarbamoyl)phenyl] furan-2-carboxylate?
The IUPAC name of [2-(2-nitrooxypropylcarbamoyl)phenyl] furan-2-carboxylate (CID 23362176) is [2-(2-nitrooxypropylcarbamoyl)phenyl] furan-2-carboxylate.
What is the SMILES notation for [2-(2-nitrooxypropylcarbamoyl)phenyl] furan-2-carboxylate?
The canonical SMILES for [2-(2-nitrooxypropylcarbamoyl)phenyl] furan-2-carboxylate is CC(CNC(=O)c1ccccc1OC(=O)c1ccco1)O[N+](=O)[O-].
What is the InChIKey of [2-(2-nitrooxypropylcarbamoyl)phenyl] furan-2-carboxylate?
The InChIKey is YJPDKWPRIMNGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O7/c1-10(24-17(20)21)9-16-14(18)11-5-2-3-6-12(11)23-15(19)13-7-4-8-22-13/h2-8,10H,9H2,1H3,(H,16,18).
What are the key properties of [2-(2-nitrooxypropylcarbamoyl)phenyl] furan-2-carboxylate?
[2-(2-nitrooxypropylcarbamoyl)phenyl] furan-2-carboxylate has a molecular weight of 334.28 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitrooxypropylcarbamoyl)phenyl] furan-2-carboxylate is sourced from PubChem (CID 23362176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).