2-cyano-4-nitrophenolate

C7H3N2O3- — CID 15373227

IUPAC2-cyano-4-nitrophenolate
SMILESN#Cc1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C7H4N2O3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H/p-1
InChIKeyMPQNPFJBRPRBFF-UHFFFAOYSA-M
MW163.11 g/mol
LogP0.54
Rot. Bonds1

About 2-cyano-4-nitrophenolate

2-cyano-4-nitrophenolate (PubChem CID 15373227) has the molecular formula C7H3N2O3- and a molecular weight of 163.11 g/mol. Its IUPAC name is 2-cyano-4-nitrophenolate.

Molecular Properties

Compound Name2-cyano-4-nitrophenolate
PubChem CID15373227
Molecular FormulaC7H3N2O3-
Molecular Weight163.11 g/mol
Exact Mass163.01
IUPAC Name2-cyano-4-nitrophenolate
SMILESN#Cc1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C7H4N2O3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H/p-1
InChIKeyMPQNPFJBRPRBFF-UHFFFAOYSA-M
XLogP0.54
TPSA89.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.11
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-nitrobenzonitrile;ethane
CID 142105227
2-cyano-4-nitrobenzoic acid
CID 14468708
3,5-dinitrobenzonitrile
CID 20062
2-(1,3-dihydroisoindol-2-yl)-5-nitrobenzonitrile
CID 78945481
2-ethyl-4-nitrobenzonitrile
CID 67236310
2-(4-hydroxyphenyl)-5-nitrobenzonitrile
CID 23508482
2-ethylsulfanyl-5-nitrobenzonitrile
CID 57448181
bismuth tris(4-nitro-7-oxocyclohepta-1,3,5-trien-1-olate)
CID 11980909
disodium;4-nitro-2-[(5-nitro-2-oxidophenyl)disulfanyl]phenolate
CID 169434656
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
2-(2-bromopropyl)-5-nitrobenzonitrile
CID 115501767
2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile
CID 4269103

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-nitrophenolate?
The IUPAC name of 2-cyano-4-nitrophenolate (CID 15373227) is 2-cyano-4-nitrophenolate.
What is the SMILES notation for 2-cyano-4-nitrophenolate?
The canonical SMILES for 2-cyano-4-nitrophenolate is N#Cc1cc([N+](=O)[O-])ccc1[O-].
What is the InChIKey of 2-cyano-4-nitrophenolate?
The InChIKey is MPQNPFJBRPRBFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H4N2O3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H/p-1.
What are the key properties of 2-cyano-4-nitrophenolate?
2-cyano-4-nitrophenolate has a molecular weight of 163.11 g/mol, XLogP of 0.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-nitrophenolate is sourced from PubChem (CID 15373227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).