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

C15H10N2O5 — CID 151481721

IUPAC2-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]benzonitrile
SMILESN#Cc1ccccc1CC(=O)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10N2O5/c16-8-10-4-2-1-3-9(10)6-13(18)11-5-12(17(21)22)15(20)14(19)7-11/h1-5,7,19-20H,6H2
InChIKeyPMPPEXYZOYXJEY-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.30
Rot. Bonds4

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

2-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]benzonitrile (PubChem CID 151481721) has the molecular formula C15H10N2O5 and a molecular weight of 298.25 g/mol. Its IUPAC name is 2-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]benzonitrile.

Molecular Properties

Compound Name2-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]benzonitrile
PubChem CID151481721
Molecular FormulaC15H10N2O5
Molecular Weight298.25 g/mol
Exact Mass298.06
IUPAC Name2-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]benzonitrile
SMILESN#Cc1ccccc1CC(=O)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10N2O5/c16-8-10-4-2-1-3-9(10)6-13(18)11-5-12(17(21)22)15(20)14(19)7-11/h1-5,7,19-20H,6H2
InChIKeyPMPPEXYZOYXJEY-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

3-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]benzonitrile
CID 18674703
2-[(4-acetyl-2-nitrophenoxy)methyl]benzonitrile
CID 122143691
N-benzyl-3,4-dihydroxy-5-nitrobenzamide
CID 18990399
2-[2-(4-fluorophenyl)-2-oxoethyl]benzonitrile
CID 122390947
2-[3-(2-cyanophenyl)-2-oxopropyl]benzonitrile
CID 13459099
2-(2-nitrophenyl)-1-phenylethanone
CID 2754368
2-(2,4-dinitro-5-phenacylphenyl)-1-phenylethanone
CID 2748910
3,4-dihydroxy-5-nitro-N-(2-phenylethyl)benzamide
CID 174517871
5-[(2-hydroxyphenyl)methylamino]-2-nitrobenzonitrile
CID 104843463
3-(4-benzoylpiperazin-1-yl)-1-(3,4-dihydroxy-5-nitrophenyl)propan-1-one;hydrochloride
CID 11419166
2-(4-hydroxy-3-methoxy-5-nitrobenzoyl)benzonitrile
CID 21459123
2-[[4-(hydroxymethyl)-2-nitrophenoxy]methyl]benzonitrile
CID 43319804

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]benzonitrile?
The IUPAC name of 2-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]benzonitrile (CID 151481721) is 2-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]benzonitrile.
What is the SMILES notation for 2-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]benzonitrile?
The canonical SMILES for 2-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]benzonitrile is N#Cc1ccccc1CC(=O)c1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]benzonitrile?
The InChIKey is PMPPEXYZOYXJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O5/c16-8-10-4-2-1-3-9(10)6-13(18)11-5-12(17(21)22)15(20)14(19)7-11/h1-5,7,19-20H,6H2.
What are the key properties of 2-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]benzonitrile?
2-[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 2-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]benzonitrile is sourced from PubChem (CID 151481721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).