4-(hydroxyamino)-2-nitrobenzonitrile

C7H5N3O3 — CID 130500631

IUPAC4-(hydroxyamino)-2-nitrobenzonitrile
SMILESN#Cc1ccc(NO)cc1[N+](=O)[O-]
InChIInChI=1S/C7H5N3O3/c8-4-5-1-2-6(9-11)3-7(5)10(12)13/h1-3,9,11H
InChIKeyMHIUMAQRHLBWJC-UHFFFAOYSA-N
MW179.14 g/mol
LogP1.27
Rot. Bonds2

About 4-(hydroxyamino)-2-nitrobenzonitrile

4-(hydroxyamino)-2-nitrobenzonitrile (PubChem CID 130500631) has the molecular formula C7H5N3O3 and a molecular weight of 179.14 g/mol. Its IUPAC name is 4-(hydroxyamino)-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-(hydroxyamino)-2-nitrobenzonitrile
PubChem CID130500631
Molecular FormulaC7H5N3O3
Molecular Weight179.14 g/mol
Exact Mass179.03
IUPAC Name4-(hydroxyamino)-2-nitrobenzonitrile
SMILESN#Cc1ccc(NO)cc1[N+](=O)[O-]
InChIInChI=1S/C7H5N3O3/c8-4-5-1-2-6(9-11)3-7(5)10(12)13/h1-3,9,11H
InChIKeyMHIUMAQRHLBWJC-UHFFFAOYSA-N
XLogP1.27
TPSA99.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.14
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-nitro-4-(pent-4-ynylamino)benzonitrile
CID 106222296
4-(2-hydroxypentylamino)-2-nitrobenzonitrile
CID 113495881
4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-nitrobenzonitrile
CID 107153174
2-nitro-4-(4,4,4-trifluorobutylamino)benzonitrile
CID 115519692
2-nitro-4-(pent-4-yn-2-ylamino)benzonitrile
CID 113477513
4-(2,5-difluoro-4-methylanilino)-2-nitrobenzonitrile
CID 103586127
4-(4-bromo-3-methoxyanilino)-2-nitrobenzonitrile
CID 82858663
(E)-3-(4-cyano-3-nitrophenyl)prop-2-enoic acid
CID 90150539
4-methylsulfonyl-2-nitrobenzonitrile
CID 19837513
4-(cyanomethyl)-2-nitrobenzonitrile
CID 164597120
4-[3-(cyclopropylmethoxy)propylamino]-2-nitrobenzonitrile
CID 103746183
4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzonitrile
CID 106256152

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxyamino)-2-nitrobenzonitrile?
The IUPAC name of 4-(hydroxyamino)-2-nitrobenzonitrile (CID 130500631) is 4-(hydroxyamino)-2-nitrobenzonitrile.
What is the SMILES notation for 4-(hydroxyamino)-2-nitrobenzonitrile?
The canonical SMILES for 4-(hydroxyamino)-2-nitrobenzonitrile is N#Cc1ccc(NO)cc1[N+](=O)[O-].
What is the InChIKey of 4-(hydroxyamino)-2-nitrobenzonitrile?
The InChIKey is MHIUMAQRHLBWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O3/c8-4-5-1-2-6(9-11)3-7(5)10(12)13/h1-3,9,11H.
What are the key properties of 4-(hydroxyamino)-2-nitrobenzonitrile?
4-(hydroxyamino)-2-nitrobenzonitrile has a molecular weight of 179.14 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxyamino)-2-nitrobenzonitrile is sourced from PubChem (CID 130500631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).