7-imino-3-methylcyclohepta-1,5-diene-1-carbaldehyde

C9H11NO — CID 91018660

IUPAC7-imino-3-methylcyclohepta-1,5-diene-1-carbaldehyde
SMILES[H]/N=C1\C=CCC(C)C=C1C=O
InChIInChI=1S/C9H11NO/c1-7-3-2-4-9(10)8(5-7)6-11/h2,4-7,10H,3H2,1H3/b10-9+
InChIKeyHRXVJISSJMKMKH-MDZDMXLPSA-N
MW149.19 g/mol
LogP1.73
Rot. Bonds1

About 7-imino-3-methylcyclohepta-1,5-diene-1-carbaldehyde

7-imino-3-methylcyclohepta-1,5-diene-1-carbaldehyde (PubChem CID 91018660) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 7-imino-3-methylcyclohepta-1,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name7-imino-3-methylcyclohepta-1,5-diene-1-carbaldehyde
PubChem CID91018660
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name7-imino-3-methylcyclohepta-1,5-diene-1-carbaldehyde
SMILES[H]/N=C1\C=CCC(C)C=C1C=O
InChIInChI=1S/C9H11NO/c1-7-3-2-4-9(10)8(5-7)6-11/h2,4-7,10H,3H2,1H3/b10-9+
InChIKeyHRXVJISSJMKMKH-MDZDMXLPSA-N
XLogP1.73
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-ethanimidoylbut-2-enal
CID 91129706
(Z,2E)-2-ethylidene-5-imino-3-methylhex-3-enal
CID 146288826
(2E,4Z)-4-methyl-2-(2-methylpropanimidoyl)hexa-2,4-dienal
CID 167149882
(Z)-2,5-diimino-6-methylhept-3-enal
CID 167167313
(E)-2-ethanimidoyl-4-iminopent-2-enal
CID 142310890
(2E,4E,5Z)-5-ethanimidoyl-2-ethyl-4-ethylidenehepta-2,5-dienal
CID 142806085
(6Z)-6-ethylidene-5-iminocyclohexa-1,3-diene-1-carbaldehyde
CID 145451637
(4E)-6-imino-4,7-dimethylocta-1,4-dien-3-one
CID 155718440
4-Imino-2-methylhept-2-enal
CID 163397470
(2E,4Z)-2-ethanimidoyl-4-methylhexa-2,4-dienal
CID 168201738
(2E,4Z)-2-ethanimidoylhexa-2,4-dienal
CID 168202297

Frequently Asked Questions

What is the IUPAC name of 7-imino-3-methylcyclohepta-1,5-diene-1-carbaldehyde?
The IUPAC name of 7-imino-3-methylcyclohepta-1,5-diene-1-carbaldehyde (CID 91018660) is 7-imino-3-methylcyclohepta-1,5-diene-1-carbaldehyde.
What is the SMILES notation for 7-imino-3-methylcyclohepta-1,5-diene-1-carbaldehyde?
The canonical SMILES for 7-imino-3-methylcyclohepta-1,5-diene-1-carbaldehyde is [H]/N=C1\C=CCC(C)C=C1C=O.
What is the InChIKey of 7-imino-3-methylcyclohepta-1,5-diene-1-carbaldehyde?
The InChIKey is HRXVJISSJMKMKH-MDZDMXLPSA-N. The full InChI is InChI=1S/C9H11NO/c1-7-3-2-4-9(10)8(5-7)6-11/h2,4-7,10H,3H2,1H3/b10-9+.
What are the key properties of 7-imino-3-methylcyclohepta-1,5-diene-1-carbaldehyde?
7-imino-3-methylcyclohepta-1,5-diene-1-carbaldehyde has a molecular weight of 149.19 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-imino-3-methylcyclohepta-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 91018660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).