2-(2-cyano-1,2-dihydroxyethyl)-5-nitrobenzonitrile

C10H7N3O4 — CID 171870872

IUPAC2-(2-cyano-1,2-dihydroxyethyl)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1C(O)C(O)C#N
InChIInChI=1S/C10H7N3O4/c11-4-6-3-7(13(16)17)1-2-8(6)10(15)9(14)5-12/h1-3,9-10,14-15H
InChIKeyZSQQLJXHGQCNGQ-UHFFFAOYSA-N
MW233.18 g/mol
LogP0.38
Rot. Bonds3

About 2-(2-cyano-1,2-dihydroxyethyl)-5-nitrobenzonitrile

2-(2-cyano-1,2-dihydroxyethyl)-5-nitrobenzonitrile (PubChem CID 171870872) has the molecular formula C10H7N3O4 and a molecular weight of 233.18 g/mol. Its IUPAC name is 2-(2-cyano-1,2-dihydroxyethyl)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(2-cyano-1,2-dihydroxyethyl)-5-nitrobenzonitrile
PubChem CID171870872
Molecular FormulaC10H7N3O4
Molecular Weight233.18 g/mol
Exact Mass233.04
IUPAC Name2-(2-cyano-1,2-dihydroxyethyl)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1C(O)C(O)C#N
InChIInChI=1S/C10H7N3O4/c11-4-6-3-7(13(16)17)1-2-8(6)10(15)9(14)5-12/h1-3,9-10,14-15H
InChIKeyZSQQLJXHGQCNGQ-UHFFFAOYSA-N
XLogP0.38
TPSA131.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.18
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', '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

2,3-dihydroxy-3-(2-methoxy-4-nitrophenyl)propanenitrile
CID 171870948
2-(2-cyano-1,2-dihydroxyethyl)-5-fluorobenzonitrile
CID 171870269
2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanenitrile
CID 171870730
2-(2-hydroxypentan-3-yl)-5-nitrobenzonitrile
CID 115501745
2-(3-aminobutan-2-yl)-5-nitrobenzonitrile
CID 115501705
2-cyano-4-nitrophenolate
CID 15373227
tert-butyl N-[4-(2-cyano-4-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885483
2-[(1S,2R)-1,2-dibromo-2-phenylethyl]-5-nitrobenzonitrile
CID 7159064
2-cyano-4-nitrobenzoic acid
CID 14468708
2-(2-bromo-4-nitrophenyl)propanedinitrile
CID 152983541
3-(2-amino-5-fluoro-3-nitrophenyl)-2,3-dihydroxypropanenitrile
CID 171870859
2-(2-hydroxy-3,3-dimethylbutyl)-5-nitrobenzonitrile
CID 115501747

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-1,2-dihydroxyethyl)-5-nitrobenzonitrile?
The IUPAC name of 2-(2-cyano-1,2-dihydroxyethyl)-5-nitrobenzonitrile (CID 171870872) is 2-(2-cyano-1,2-dihydroxyethyl)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(2-cyano-1,2-dihydroxyethyl)-5-nitrobenzonitrile?
The canonical SMILES for 2-(2-cyano-1,2-dihydroxyethyl)-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1C(O)C(O)C#N.
What is the InChIKey of 2-(2-cyano-1,2-dihydroxyethyl)-5-nitrobenzonitrile?
The InChIKey is ZSQQLJXHGQCNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O4/c11-4-6-3-7(13(16)17)1-2-8(6)10(15)9(14)5-12/h1-3,9-10,14-15H.
What are the key properties of 2-(2-cyano-1,2-dihydroxyethyl)-5-nitrobenzonitrile?
2-(2-cyano-1,2-dihydroxyethyl)-5-nitrobenzonitrile has a molecular weight of 233.18 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-1,2-dihydroxyethyl)-5-nitrobenzonitrile is sourced from PubChem (CID 171870872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).