4-imino-2-methylcyclohexa-2,5-dien-1-one;hydrochloride

C7H8ClNO — CID 70626792

IUPAC4-imino-2-methylcyclohexa-2,5-dien-1-one;hydrochloride
SMILESCl.[H]/N=C1\C=CC(=O)C(C)=C1
InChIInChI=1S/C7H7NO.ClH/c1-5-4-6(8)2-3-7(5)9;/h2-4,8H,1H3;1H/b8-6+;
InChIKeyQMTDYSURRVIJIV-WVLIHFOGSA-N
MW157.60 g/mol
LogP1.51
Rot. Bonds

About 4-imino-2-methylcyclohexa-2,5-dien-1-one;hydrochloride

4-imino-2-methylcyclohexa-2,5-dien-1-one;hydrochloride (PubChem CID 70626792) has the molecular formula C7H8ClNO and a molecular weight of 157.60 g/mol. Its IUPAC name is 4-imino-2-methylcyclohexa-2,5-dien-1-one;hydrochloride.

Molecular Properties

Compound Name4-imino-2-methylcyclohexa-2,5-dien-1-one;hydrochloride
PubChem CID70626792
Molecular FormulaC7H8ClNO
Molecular Weight157.60 g/mol
Exact Mass157.03
IUPAC Name4-imino-2-methylcyclohexa-2,5-dien-1-one;hydrochloride
SMILESCl.[H]/N=C1\C=CC(=O)C(C)=C1
InChIInChI=1S/C7H7NO.ClH/c1-5-4-6(8)2-3-7(5)9;/h2-4,8H,1H3;1H/b8-6+;
InChIKeyQMTDYSURRVIJIV-WVLIHFOGSA-N
XLogP1.51
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.60
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-imino-2-methylcyclohexa-2,5-dien-1-one;hydrochloride?
The IUPAC name of 4-imino-2-methylcyclohexa-2,5-dien-1-one;hydrochloride (CID 70626792) is 4-imino-2-methylcyclohexa-2,5-dien-1-one;hydrochloride.
What is the SMILES notation for 4-imino-2-methylcyclohexa-2,5-dien-1-one;hydrochloride?
The canonical SMILES for 4-imino-2-methylcyclohexa-2,5-dien-1-one;hydrochloride is Cl.[H]/N=C1\C=CC(=O)C(C)=C1.
What is the InChIKey of 4-imino-2-methylcyclohexa-2,5-dien-1-one;hydrochloride?
The InChIKey is QMTDYSURRVIJIV-WVLIHFOGSA-N. The full InChI is InChI=1S/C7H7NO.ClH/c1-5-4-6(8)2-3-7(5)9;/h2-4,8H,1H3;1H/b8-6+;.
What are the key properties of 4-imino-2-methylcyclohexa-2,5-dien-1-one;hydrochloride?
4-imino-2-methylcyclohexa-2,5-dien-1-one;hydrochloride has a molecular weight of 157.60 g/mol, XLogP of 1.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-2-methylcyclohexa-2,5-dien-1-one;hydrochloride is sourced from PubChem (CID 70626792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).