N-(5-methyl-7-nitro-3H-1-benzofuran-2-ylidene)hydroxylamine

C9H8N2O4 — CID 174932228

IUPACN-(5-methyl-7-nitro-3H-1-benzofuran-2-ylidene)hydroxylamine
SMILESCc1cc2c(c([N+](=O)[O-])c1)OC(=NO)C2
InChIInChI=1S/C9H8N2O4/c1-5-2-6-4-8(10-12)15-9(6)7(3-5)11(13)14/h2-3,12H,4H2,1H3
InChIKeyVBVUWXPZEBGFIE-UHFFFAOYSA-N
MW208.17 g/mol
LogP1.63
Rot. Bonds1

About N-(5-methyl-7-nitro-3H-1-benzofuran-2-ylidene)hydroxylamine

N-(5-methyl-7-nitro-3H-1-benzofuran-2-ylidene)hydroxylamine (PubChem CID 174932228) has the molecular formula C9H8N2O4 and a molecular weight of 208.17 g/mol. Its IUPAC name is N-(5-methyl-7-nitro-3H-1-benzofuran-2-ylidene)hydroxylamine.

Molecular Properties

Compound NameN-(5-methyl-7-nitro-3H-1-benzofuran-2-ylidene)hydroxylamine
PubChem CID174932228
Molecular FormulaC9H8N2O4
Molecular Weight208.17 g/mol
Exact Mass208.05
IUPAC NameN-(5-methyl-7-nitro-3H-1-benzofuran-2-ylidene)hydroxylamine
SMILESCc1cc2c(c([N+](=O)[O-])c1)OC(=NO)C2
InChIInChI=1S/C9H8N2O4/c1-5-2-6-4-8(10-12)15-9(6)7(3-5)11(13)14/h2-3,12H,4H2,1H3
InChIKeyVBVUWXPZEBGFIE-UHFFFAOYSA-N
XLogP1.63
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

sodium 4-methyl-2,6-dinitrophenolate
CID 102438433
5-methyl-3-nitrobenzene-1,2-diol
CID 3976897
2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-6-nitrophenol
CID 137199495
6-methyl-8-nitro-2-oxo-3,4-dihydro-1H-quinoline-3-carboxylic acid
CID 114553168
4-bromo-2-methyl-7-nitro-9H-xanthene
CID 121395130
6-methyl-4-nitro-2,3-dihydroinden-1-one
CID 20643039
5,7-dimethyl-3H-1-benzofuran-2-one
CID 11819351
2-fluoro-5-methyl-3-nitrobenzenethiol
CID 130883668
2-isocyanato-5-methyl-1,3-dinitrobenzene
CID 169355114
6-methyl-8-nitrochromen-2-one
CID 176726542
2,4-dimethyl-6-nitrobenzoic acid
CID 53416170
1-deuteriooxy-4-methyl-2-nitrobenzene
CID 138396001

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-7-nitro-3H-1-benzofuran-2-ylidene)hydroxylamine?
The IUPAC name of N-(5-methyl-7-nitro-3H-1-benzofuran-2-ylidene)hydroxylamine (CID 174932228) is N-(5-methyl-7-nitro-3H-1-benzofuran-2-ylidene)hydroxylamine.
What is the SMILES notation for N-(5-methyl-7-nitro-3H-1-benzofuran-2-ylidene)hydroxylamine?
The canonical SMILES for N-(5-methyl-7-nitro-3H-1-benzofuran-2-ylidene)hydroxylamine is Cc1cc2c(c([N+](=O)[O-])c1)OC(=NO)C2.
What is the InChIKey of N-(5-methyl-7-nitro-3H-1-benzofuran-2-ylidene)hydroxylamine?
The InChIKey is VBVUWXPZEBGFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O4/c1-5-2-6-4-8(10-12)15-9(6)7(3-5)11(13)14/h2-3,12H,4H2,1H3.
What are the key properties of N-(5-methyl-7-nitro-3H-1-benzofuran-2-ylidene)hydroxylamine?
N-(5-methyl-7-nitro-3H-1-benzofuran-2-ylidene)hydroxylamine has a molecular weight of 208.17 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-7-nitro-3H-1-benzofuran-2-ylidene)hydroxylamine is sourced from PubChem (CID 174932228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).