(NE)-N-[(4E)-4-methyl-6-nitrohepta-4,6-dien-3-ylidene]hydroxylamine

C8H12N2O3 — CID 121388661

IUPAC(NE)-N-[(4E)-4-methyl-6-nitrohepta-4,6-dien-3-ylidene]hydroxylamine
SMILESC=C(/C=C(C)/C(CC)=N/O)[N+](=O)[O-]
InChIInChI=1S/C8H12N2O3/c1-4-8(9-11)6(2)5-7(3)10(12)13/h5,11H,3-4H2,1-2H3/b6-5+,9-8+
InChIKeyCLLRJWBBXKCLKX-HHWLVVFRSA-N
MW184.19 g/mol
LogP1.96
Rot. Bonds4

About (NE)-N-[(4E)-4-methyl-6-nitrohepta-4,6-dien-3-ylidene]hydroxylamine

(NE)-N-[(4E)-4-methyl-6-nitrohepta-4,6-dien-3-ylidene]hydroxylamine (PubChem CID 121388661) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is (NE)-N-[(4E)-4-methyl-6-nitrohepta-4,6-dien-3-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(4E)-4-methyl-6-nitrohepta-4,6-dien-3-ylidene]hydroxylamine
PubChem CID121388661
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name(NE)-N-[(4E)-4-methyl-6-nitrohepta-4,6-dien-3-ylidene]hydroxylamine
SMILESC=C(/C=C(C)/C(CC)=N/O)[N+](=O)[O-]
InChIInChI=1S/C8H12N2O3/c1-4-8(9-11)6(2)5-7(3)10(12)13/h5,11H,3-4H2,1-2H3/b6-5+,9-8+
InChIKeyCLLRJWBBXKCLKX-HHWLVVFRSA-N
XLogP1.96
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.96
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (NE)-N-[(4E)-4-methyl-6-nitrohepta-4,6-dien-3-ylidene]hydroxylamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(4E)-4-methyl-6-nitrohepta-4,6-dien-3-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(4E)-4-methyl-6-nitrohepta-4,6-dien-3-ylidene]hydroxylamine (CID 121388661) is (NE)-N-[(4E)-4-methyl-6-nitrohepta-4,6-dien-3-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(4E)-4-methyl-6-nitrohepta-4,6-dien-3-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(4E)-4-methyl-6-nitrohepta-4,6-dien-3-ylidene]hydroxylamine is C=C(/C=C(C)/C(CC)=N/O)[N+](=O)[O-].
What is the InChIKey of (NE)-N-[(4E)-4-methyl-6-nitrohepta-4,6-dien-3-ylidene]hydroxylamine?
The InChIKey is CLLRJWBBXKCLKX-HHWLVVFRSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-4-8(9-11)6(2)5-7(3)10(12)13/h5,11H,3-4H2,1-2H3/b6-5+,9-8+.
What are the key properties of (NE)-N-[(4E)-4-methyl-6-nitrohepta-4,6-dien-3-ylidene]hydroxylamine?
(NE)-N-[(4E)-4-methyl-6-nitrohepta-4,6-dien-3-ylidene]hydroxylamine has a molecular weight of 184.19 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(4E)-4-methyl-6-nitrohepta-4,6-dien-3-ylidene]hydroxylamine is sourced from PubChem (CID 121388661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).