2-(4,5-dihydroxy-2-nitrophenyl)acetonitrile

C8H6N2O4 — CID 10921393

IUPAC2-(4,5-dihydroxy-2-nitrophenyl)acetonitrile
SMILESN#CCc1cc(O)c(O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O4/c9-2-1-5-3-7(11)8(12)4-6(5)10(13)14/h3-4,11-12H,1H2
InChIKeyUBLFQBDSTJATJY-UHFFFAOYSA-N
MW194.15 g/mol
LogP1.07
Rot. Bonds2

About 2-(4,5-dihydroxy-2-nitrophenyl)acetonitrile

2-(4,5-dihydroxy-2-nitrophenyl)acetonitrile (PubChem CID 10921393) has the molecular formula C8H6N2O4 and a molecular weight of 194.15 g/mol. Its IUPAC name is 2-(4,5-dihydroxy-2-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-(4,5-dihydroxy-2-nitrophenyl)acetonitrile
PubChem CID10921393
Molecular FormulaC8H6N2O4
Molecular Weight194.15 g/mol
Exact Mass194.03
IUPAC Name2-(4,5-dihydroxy-2-nitrophenyl)acetonitrile
SMILESN#CCc1cc(O)c(O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O4/c9-2-1-5-3-7(11)8(12)4-6(5)10(13)14/h3-4,11-12H,1H2
InChIKeyUBLFQBDSTJATJY-UHFFFAOYSA-N
XLogP1.07
TPSA107.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.15
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2,4-dinitrophenyl)acetonitrile
CID 5129344
2-(4-methyl-2-nitrophenyl)acetonitrile
CID 24729525
2-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]acetonitrile
CID 53403678
2-[5-(aminomethyl)-2-nitrophenyl]acetonitrile
CID 82504784
2-(5-tert-butyl-2-nitrophenyl)acetonitrile
CID 13265166
methyl 2-bromo-4-(cyanomethyl)-5-nitrobenzoate
CID 53419569
2-(4-methoxy-2-nitrophenyl)acetonitrile
CID 11183126
4-(2-aminopropyl)-5-nitrobenzene-1,2-diol
CID 131374132
2-(cyanomethyl)-5-methyl-4-nitrobenzonitrile
CID 171031484
2-[4-nitro-6-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 133095862
2-[2-(difluoromethyl)-5-nitro-4-pyridinyl]acetonitrile
CID 118803712
2-(2,5-dimethoxy-4-nitrophenyl)acetonitrile
CID 91620311

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydroxy-2-nitrophenyl)acetonitrile?
The IUPAC name of 2-(4,5-dihydroxy-2-nitrophenyl)acetonitrile (CID 10921393) is 2-(4,5-dihydroxy-2-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-(4,5-dihydroxy-2-nitrophenyl)acetonitrile?
The canonical SMILES for 2-(4,5-dihydroxy-2-nitrophenyl)acetonitrile is N#CCc1cc(O)c(O)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4,5-dihydroxy-2-nitrophenyl)acetonitrile?
The InChIKey is UBLFQBDSTJATJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O4/c9-2-1-5-3-7(11)8(12)4-6(5)10(13)14/h3-4,11-12H,1H2.
What are the key properties of 2-(4,5-dihydroxy-2-nitrophenyl)acetonitrile?
2-(4,5-dihydroxy-2-nitrophenyl)acetonitrile has a molecular weight of 194.15 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydroxy-2-nitrophenyl)acetonitrile is sourced from PubChem (CID 10921393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).