3-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]benzonitrile

C15H10N2O5 — CID 18674703

IUPAC3-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]benzonitrile
SMILESN#Cc1cccc(CC(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H10N2O5/c16-8-10-3-1-2-9(4-10)5-13(18)11-6-12(17(21)22)15(20)14(19)7-11/h1-4,6-7,19-20H,5H2
InChIKeyCOIOOUVJBPHQIZ-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.30
Rot. Bonds4

About 3-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]benzonitrile

3-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]benzonitrile (PubChem CID 18674703) has the molecular formula C15H10N2O5 and a molecular weight of 298.25 g/mol. Its IUPAC name is 3-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]benzonitrile
PubChem CID18674703
Molecular FormulaC15H10N2O5
Molecular Weight298.25 g/mol
Exact Mass298.06
IUPAC Name3-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]benzonitrile
SMILESN#Cc1cccc(CC(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H10N2O5/c16-8-10-3-1-2-9(4-10)5-13(18)11-6-12(17(21)22)15(20)14(19)7-11/h1-4,6-7,19-20H,5H2
InChIKeyCOIOOUVJBPHQIZ-UHFFFAOYSA-N
XLogP2.30
TPSA124.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]benzonitrile
CID 151481721
3-[(2-nitrophenyl)sulfonylmethyl]benzonitrile
CID 64692642
5-[(3-cyanophenyl)methylamino]-2-nitrobenzonitrile
CID 115500175
3,4-dihydroxy-5-nitro-N-(2-phenylethyl)benzamide
CID 174517871
(3-cyanophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 42985548
3-[(5-chloro-2-nitroanilino)methyl]benzonitrile
CID 43686029
(3-chlorophenyl)-(3,4-dihydroxy-5-nitrophenyl)methanone
CID 21459125
4-[(2,3-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile
CID 78965081
3-[2-(3-phenoxyphenyl)acetyl]benzonitrile
CID 2824051
3-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]benzonitrile
CID 7964049
2-(3-fluorophenyl)-1-(4-methyl-3-nitrophenyl)ethanone
CID 61079539
1-(3-methyl-4-nitrophenyl)-2-(3-methylphenyl)ethanone
CID 62389970

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]benzonitrile?
The IUPAC name of 3-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]benzonitrile (CID 18674703) is 3-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]benzonitrile.
What is the SMILES notation for 3-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]benzonitrile?
The canonical SMILES for 3-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]benzonitrile is N#Cc1cccc(CC(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]benzonitrile?
The InChIKey is COIOOUVJBPHQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O5/c16-8-10-3-1-2-9(4-10)5-13(18)11-6-12(17(21)22)15(20)14(19)7-11/h1-4,6-7,19-20H,5H2.
What are the key properties of 3-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]benzonitrile?
3-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]benzonitrile has a molecular weight of 298.25 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]benzonitrile is sourced from PubChem (CID 18674703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).