N-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]prop-2-en-1-imine oxide

C10H11NO — CID 59876417

IUPACN-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]prop-2-en-1-imine oxide
SMILESC=C/C=[N+]([O-])\C=C1\C=CC=CC1
InChIInChI=1S/C10H11NO/c1-2-8-11(12)9-10-6-4-3-5-7-10/h2-6,8-9H,1,7H2/b10-9-,11-8+
InChIKeyNNMVMMIOIHUQAQ-LMMFKTOUSA-N
MW161.20 g/mol
LogP2.15
Rot. Bonds2

About N-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]prop-2-en-1-imine oxide

N-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]prop-2-en-1-imine oxide (PubChem CID 59876417) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is N-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]prop-2-en-1-imine oxide.

Molecular Properties

Compound NameN-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]prop-2-en-1-imine oxide
PubChem CID59876417
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC NameN-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]prop-2-en-1-imine oxide
SMILESC=C/C=[N+]([O-])\C=C1\C=CC=CC1
InChIInChI=1S/C10H11NO/c1-2-8-11(12)9-10-6-4-3-5-7-10/h2-6,8-9H,1,7H2/b10-9-,11-8+
InChIKeyNNMVMMIOIHUQAQ-LMMFKTOUSA-N
XLogP2.15
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethane;(5E)-5-[(Z)-2-methylbut-2-enylidene]cyclohexa-1,3-diene
CID 143292269
N-[(2E,4Z)-4-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]hepta-2,4,6-trien-3-yl]methanimine
CID 142875667
N-[(Z)-3-cyclohexa-2,4-dien-1-ylideneprop-1-enyl]methanimine;ethane
CID 91128168
(4Z)-4-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]hepta-4,6-dienal
CID 142442632
cyclohexa-2,4-dien-1-ylidenemethylbenzene
CID 54483415
N-[(Z)-cyclohexa-2,4-dien-1-ylidenemethyl]ethanamine
CID 163890974
2-(cyclohexa-2,4-dien-1-ylidenemethyl)phenol
CID 141109666
(Z,4E)-4-cyclohexa-2,4-dien-1-ylidene-N-methylbut-2-en-2-amine
CID 143168255
5-methylidenecyclohexa-1,3-diene;dihydrobromide
CID 175171179
2-(5-cyclohexa-2,4-dien-1-ylidenepenta-1,3-dien-2-ylsulfonyl)acetic acid
CID 72610306
N-[(2Z)-2-cyclohexa-2,4-dien-1-ylideneethyl]cyclohexanamine
CID 135680314
1-[(Z)-cyclobut-2-en-1-ylidenemethyl]-1-methylhydrazine
CID 160821489

Frequently Asked Questions

What is the IUPAC name of N-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]prop-2-en-1-imine oxide?
The IUPAC name of N-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]prop-2-en-1-imine oxide (CID 59876417) is N-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]prop-2-en-1-imine oxide.
What is the SMILES notation for N-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]prop-2-en-1-imine oxide?
The canonical SMILES for N-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]prop-2-en-1-imine oxide is C=C/C=[N+]([O-])\C=C1\C=CC=CC1.
What is the InChIKey of N-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]prop-2-en-1-imine oxide?
The InChIKey is NNMVMMIOIHUQAQ-LMMFKTOUSA-N. The full InChI is InChI=1S/C10H11NO/c1-2-8-11(12)9-10-6-4-3-5-7-10/h2-6,8-9H,1,7H2/b10-9-,11-8+.
What are the key properties of N-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]prop-2-en-1-imine oxide?
N-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]prop-2-en-1-imine oxide has a molecular weight of 161.20 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]prop-2-en-1-imine oxide is sourced from PubChem (CID 59876417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).