4-imino-3-methylcyclohexa-2,5-dien-1-one;hydrochloride

C7H8ClNO — CID 70626997

IUPAC4-imino-3-methylcyclohexa-2,5-dien-1-one;hydrochloride
SMILESCl.[H]/N=C1\C=CC(=O)C=C1C
InChIInChI=1S/C7H7NO.ClH/c1-5-4-6(9)2-3-7(5)8;/h2-4,8H,1H3;1H/b8-7+;
InChIKeyWUMUIDFCFBFFTD-USRGLUTNSA-N
MW157.60 g/mol
LogP1.51
Rot. Bonds

About 4-imino-3-methylcyclohexa-2,5-dien-1-one;hydrochloride

4-imino-3-methylcyclohexa-2,5-dien-1-one;hydrochloride (PubChem CID 70626997) has the molecular formula C7H8ClNO and a molecular weight of 157.60 g/mol. Its IUPAC name is 4-imino-3-methylcyclohexa-2,5-dien-1-one;hydrochloride.

Molecular Properties

Compound Name4-imino-3-methylcyclohexa-2,5-dien-1-one;hydrochloride
PubChem CID70626997
Molecular FormulaC7H8ClNO
Molecular Weight157.60 g/mol
Exact Mass157.03
IUPAC Name4-imino-3-methylcyclohexa-2,5-dien-1-one;hydrochloride
SMILESCl.[H]/N=C1\C=CC(=O)C=C1C
InChIInChI=1S/C7H7NO.ClH/c1-5-4-6(9)2-3-7(5)8;/h2-4,8H,1H3;1H/b8-7+;
InChIKeyWUMUIDFCFBFFTD-USRGLUTNSA-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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Related Compounds

2,5-Cyclohexadien-1-one, 3,5-dimethyl-4-imino-
CID 3076715
4-Imino-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 20496336
Methylbenzoquinone monoimine
CID 20516795
6-Imino-4-methylcyclohexa-2,4-dien-1-one
CID 101512393
2-Ethyl-benzoquinone imine
CID 132277171
N-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-urea
CID 129757340
(4E)-4-chloroimino-3-methylcyclohexa-2,5-dien-1-one
CID 134892365
3-Ethyl-4-imino-5-methyl-2,5-cyclohexadien-1-one
CID 3075771
2-Amino-4-imino-5-methylcyclohexa-2,5-dien-1-one
CID 20163473
4-Imino-2,5-dimethylcyclohexa-2,5-dien-1-one
CID 20292609
4-Imino-2,3-dimethylcyclohexa-2,5-dien-1-one
CID 20516822
5-Chloro-4-imino-2-methylcyclohexa-2,5-dien-1-one
CID 20516824

Frequently Asked Questions

What is the IUPAC name of 4-imino-3-methylcyclohexa-2,5-dien-1-one;hydrochloride?
The IUPAC name of 4-imino-3-methylcyclohexa-2,5-dien-1-one;hydrochloride (CID 70626997) is 4-imino-3-methylcyclohexa-2,5-dien-1-one;hydrochloride.
What is the SMILES notation for 4-imino-3-methylcyclohexa-2,5-dien-1-one;hydrochloride?
The canonical SMILES for 4-imino-3-methylcyclohexa-2,5-dien-1-one;hydrochloride is Cl.[H]/N=C1\C=CC(=O)C=C1C.
What is the InChIKey of 4-imino-3-methylcyclohexa-2,5-dien-1-one;hydrochloride?
The InChIKey is WUMUIDFCFBFFTD-USRGLUTNSA-N. The full InChI is InChI=1S/C7H7NO.ClH/c1-5-4-6(9)2-3-7(5)8;/h2-4,8H,1H3;1H/b8-7+;.
What are the key properties of 4-imino-3-methylcyclohexa-2,5-dien-1-one;hydrochloride?
4-imino-3-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-3-methylcyclohexa-2,5-dien-1-one;hydrochloride is sourced from PubChem (CID 70626997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).