(4E)-5-methyl-6-nitrosohexa-1,4-diene

C7H11NO — CID 163730975

IUPAC(4E)-5-methyl-6-nitrosohexa-1,4-diene
SMILESC=CC/C=C(\C)CN=O
InChIInChI=1S/C7H11NO/c1-3-4-5-7(2)6-8-9/h3,5H,1,4,6H2,2H3/b7-5+
InChIKeyKZMWTNQRXNCSBV-FNORWQNLSA-N
MW125.17 g/mol
LogP2.28
Rot. Bonds4

About (4E)-5-methyl-6-nitrosohexa-1,4-diene

(4E)-5-methyl-6-nitrosohexa-1,4-diene (PubChem CID 163730975) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is (4E)-5-methyl-6-nitrosohexa-1,4-diene.

Molecular Properties

Compound Name(4E)-5-methyl-6-nitrosohexa-1,4-diene
PubChem CID163730975
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name(4E)-5-methyl-6-nitrosohexa-1,4-diene
SMILESC=CC/C=C(\C)CN=O
InChIInChI=1S/C7H11NO/c1-3-4-5-7(2)6-8-9/h3,5H,1,4,6H2,2H3/b7-5+
InChIKeyKZMWTNQRXNCSBV-FNORWQNLSA-N
XLogP2.28
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4E)-5-methyl-6-nitrosohexa-1,4-diene 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

(2Z)-hexa-2,5-dien-2-ol
CID 102117953
5-methylnona-1,4,7-triene
CID 59970949
methyl 4-methylocta-4,7-dienoate
CID 54283285
3-methylhepta-1,3,6-triene
CID 71444747
5-bromohexa-1,4-diene
CID 173459747
(4E)-5-methylundeca-1,4-diene
CID 11126649
5,7,7-trimethyldeca-1,4,8-triene
CID 59970850
2,5,9-trimethyl-1-nitrosodec-2-ene
CID 91456712
N-hydroxy-2-methylhexa-2,5-dienamide
CID 173014431
cyano 2-methylhexa-2,5-dienoate
CID 173149992
cyano (2E)-2-methylhexa-2,5-dienoate
CID 87743267
2-methyl-N-prop-2-enylhexa-2,5-dienamide
CID 174329237

Frequently Asked Questions

What is the IUPAC name of (4E)-5-methyl-6-nitrosohexa-1,4-diene?
The IUPAC name of (4E)-5-methyl-6-nitrosohexa-1,4-diene (CID 163730975) is (4E)-5-methyl-6-nitrosohexa-1,4-diene.
What is the SMILES notation for (4E)-5-methyl-6-nitrosohexa-1,4-diene?
The canonical SMILES for (4E)-5-methyl-6-nitrosohexa-1,4-diene is C=CC/C=C(\C)CN=O.
What is the InChIKey of (4E)-5-methyl-6-nitrosohexa-1,4-diene?
The InChIKey is KZMWTNQRXNCSBV-FNORWQNLSA-N. The full InChI is InChI=1S/C7H11NO/c1-3-4-5-7(2)6-8-9/h3,5H,1,4,6H2,2H3/b7-5+.
What are the key properties of (4E)-5-methyl-6-nitrosohexa-1,4-diene?
(4E)-5-methyl-6-nitrosohexa-1,4-diene has a molecular weight of 125.17 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-methyl-6-nitrosohexa-1,4-diene is sourced from PubChem (CID 163730975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).