(NE)-N-[(3-methyl-4-nitrophenyl)methylidene]hydroxylamine

C8H8N2O3 — CID 59034617

IUPAC(NE)-N-[(3-methyl-4-nitrophenyl)methylidene]hydroxylamine
SMILESCc1cc(/C=N/O)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H8N2O3/c1-6-4-7(5-9-11)2-3-8(6)10(12)13/h2-5,11H,1H3/b9-5+
InChIKeyPETPFMDVLDBFEK-WEVVVXLNSA-N
MW180.16 g/mol
LogP1.71
Rot. Bonds2

About (NE)-N-[(3-methyl-4-nitrophenyl)methylidene]hydroxylamine

(NE)-N-[(3-methyl-4-nitrophenyl)methylidene]hydroxylamine (PubChem CID 59034617) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is (NE)-N-[(3-methyl-4-nitrophenyl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(3-methyl-4-nitrophenyl)methylidene]hydroxylamine
PubChem CID59034617
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Name(NE)-N-[(3-methyl-4-nitrophenyl)methylidene]hydroxylamine
SMILESCc1cc(/C=N/O)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H8N2O3/c1-6-4-7(5-9-11)2-3-8(6)10(12)13/h2-5,11H,1H3/b9-5+
InChIKeyPETPFMDVLDBFEK-WEVVVXLNSA-N
XLogP1.71
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze (NE)-N-[(3-methyl-4-nitrophenyl)methylidene]hydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(NZ)-N-[(3-chloro-4-nitrophenyl)methylidene]hydroxylamine
CID 91620003
5-(hydroxyiminomethyl)-2-nitrobenzoic acid
CID 172829648
3-(3-methyl-4-nitrophenyl)prop-2-enoic acid
CID 71380720
2-methyl-1-nitro-4-[(E)-2-phenylethenyl]benzene
CID 101353139
N-[(4-methyl-5-nitro-2-pyridinyl)methylidene]hydroxylamine
CID 137239122
(NE)-N-[1-(3-methyl-4-nitrophenyl)ethylidene]hydroxylamine
CID 172974289
(1Z)-N-hydroxy-3-methyl-4-nitrobenzenecarboximidoyl chloride
CID 23159814
4-(hydroxyiminomethyl)-2-methylbenzamide
CID 163209734
N-[[4-(4-chlorophenoxy)-3-nitrophenyl]methylidene]hydroxylamine
CID 1476960
3-methyl-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]aniline
CID 9060472
N-[(3-bromo-4-methylphenyl)methylidene]hydroxylamine
CID 86694674
4-(2,2-dinitroethenyl)-1,2-dimethylbenzene
CID 21436577

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(3-methyl-4-nitrophenyl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(3-methyl-4-nitrophenyl)methylidene]hydroxylamine (CID 59034617) is (NE)-N-[(3-methyl-4-nitrophenyl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(3-methyl-4-nitrophenyl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(3-methyl-4-nitrophenyl)methylidene]hydroxylamine is Cc1cc(/C=N/O)ccc1[N+](=O)[O-].
What is the InChIKey of (NE)-N-[(3-methyl-4-nitrophenyl)methylidene]hydroxylamine?
The InChIKey is PETPFMDVLDBFEK-WEVVVXLNSA-N. The full InChI is InChI=1S/C8H8N2O3/c1-6-4-7(5-9-11)2-3-8(6)10(12)13/h2-5,11H,1H3/b9-5+.
What are the key properties of (NE)-N-[(3-methyl-4-nitrophenyl)methylidene]hydroxylamine?
(NE)-N-[(3-methyl-4-nitrophenyl)methylidene]hydroxylamine has a molecular weight of 180.16 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(3-methyl-4-nitrophenyl)methylidene]hydroxylamine is sourced from PubChem (CID 59034617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).