2-amino-3-hydroxy-6-nitrobenzonitrile

C7H5N3O3 — CID 171018562

IUPAC2-amino-3-hydroxy-6-nitrobenzonitrile
SMILESN#Cc1c([N+](=O)[O-])ccc(O)c1N
InChIInChI=1S/C7H5N3O3/c8-3-4-5(10(12)13)1-2-6(11)7(4)9/h1-2,11H,9H2
InChIKeyNBICHLIMHCAQEC-UHFFFAOYSA-N
MW179.14 g/mol
LogP0.75
Rot. Bonds1

About 2-amino-3-hydroxy-6-nitrobenzonitrile

2-amino-3-hydroxy-6-nitrobenzonitrile (PubChem CID 171018562) has the molecular formula C7H5N3O3 and a molecular weight of 179.14 g/mol. Its IUPAC name is 2-amino-3-hydroxy-6-nitrobenzonitrile.

Molecular Properties

Compound Name2-amino-3-hydroxy-6-nitrobenzonitrile
PubChem CID171018562
Molecular FormulaC7H5N3O3
Molecular Weight179.14 g/mol
Exact Mass179.03
IUPAC Name2-amino-3-hydroxy-6-nitrobenzonitrile
SMILESN#Cc1c([N+](=O)[O-])ccc(O)c1N
InChIInChI=1S/C7H5N3O3/c8-3-4-5(10(12)13)1-2-6(11)7(4)9/h1-2,11H,9H2
InChIKeyNBICHLIMHCAQEC-UHFFFAOYSA-N
XLogP0.75
TPSA113.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.14
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-amino-3-methyl-4-nitrophenol
CID 86240740
6-acetyl-2-amino-3-nitrobenzonitrile
CID 171014059
2-amino-3-hydroxy-6-nitrobenzoic acid
CID 138958646
3-amino-2-(cyanomethyl)-6-nitrobenzonitrile
CID 171014437
3-(2-bromoacetyl)-2-hydroxy-6-nitrobenzonitrile
CID 171024946
2-cyano-6-formyl-3-nitrobenzamide
CID 171018265
1-(2-amino-3-hydroxy-6-nitrophenyl)-2-bromoethanone
CID 171022950
2-acetyl-3-methyl-6-nitrobenzonitrile
CID 170995724
2,3-diethynyl-4-nitroaniline
CID 101244562
5-amino-2-nitrobenzonitrile
CID 53400683
3-methyl-6-nitro-2-sulfanylbenzonitrile
CID 170996014
2-bromo-3-methyl-6-nitrobenzonitrile
CID 131028364

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-hydroxy-6-nitrobenzonitrile?
The IUPAC name of 2-amino-3-hydroxy-6-nitrobenzonitrile (CID 171018562) is 2-amino-3-hydroxy-6-nitrobenzonitrile.
What is the SMILES notation for 2-amino-3-hydroxy-6-nitrobenzonitrile?
The canonical SMILES for 2-amino-3-hydroxy-6-nitrobenzonitrile is N#Cc1c([N+](=O)[O-])ccc(O)c1N.
What is the InChIKey of 2-amino-3-hydroxy-6-nitrobenzonitrile?
The InChIKey is NBICHLIMHCAQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O3/c8-3-4-5(10(12)13)1-2-6(11)7(4)9/h1-2,11H,9H2.
What are the key properties of 2-amino-3-hydroxy-6-nitrobenzonitrile?
2-amino-3-hydroxy-6-nitrobenzonitrile has a molecular weight of 179.14 g/mol, XLogP of 0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-hydroxy-6-nitrobenzonitrile is sourced from PubChem (CID 171018562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).