5-chloro-4-imino-2-methylcyclohexa-2,5-dien-1-one

C7H6ClNO — CID 20516824

IUPAC5-chloro-4-imino-2-methylcyclohexa-2,5-dien-1-one
SMILES[H]/N=C1\C=C(C)C(=O)C=C1Cl
InChIInChI=1S/C7H6ClNO/c1-4-2-6(9)5(8)3-7(4)10/h2-3,9H,1H3/b9-6+
InChIKeyIWFOLFWCIPHLTO-RMKNXTFCSA-N
MW155.58 g/mol
LogP1.66
Rot. Bonds

About 5-chloro-4-imino-2-methylcyclohexa-2,5-dien-1-one

5-chloro-4-imino-2-methylcyclohexa-2,5-dien-1-one (PubChem CID 20516824) has the molecular formula C7H6ClNO and a molecular weight of 155.58 g/mol. Its IUPAC name is 5-chloro-4-imino-2-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name5-chloro-4-imino-2-methylcyclohexa-2,5-dien-1-one
PubChem CID20516824
Molecular FormulaC7H6ClNO
Molecular Weight155.58 g/mol
Exact Mass155.01
IUPAC Name5-chloro-4-imino-2-methylcyclohexa-2,5-dien-1-one
SMILES[H]/N=C1\C=C(C)C(=O)C=C1Cl
InChIInChI=1S/C7H6ClNO/c1-4-2-6(9)5(8)3-7(4)10/h2-3,9H,1H3/b9-6+
InChIKeyIWFOLFWCIPHLTO-RMKNXTFCSA-N
XLogP1.66
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.58
LogP ≤ 51.66
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 5-chloro-4-imino-2-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 5-chloro-4-imino-2-methylcyclohexa-2,5-dien-1-one (CID 20516824) is 5-chloro-4-imino-2-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 5-chloro-4-imino-2-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 5-chloro-4-imino-2-methylcyclohexa-2,5-dien-1-one is [H]/N=C1\C=C(C)C(=O)C=C1Cl.
What is the InChIKey of 5-chloro-4-imino-2-methylcyclohexa-2,5-dien-1-one?
The InChIKey is IWFOLFWCIPHLTO-RMKNXTFCSA-N. The full InChI is InChI=1S/C7H6ClNO/c1-4-2-6(9)5(8)3-7(4)10/h2-3,9H,1H3/b9-6+.
What are the key properties of 5-chloro-4-imino-2-methylcyclohexa-2,5-dien-1-one?
5-chloro-4-imino-2-methylcyclohexa-2,5-dien-1-one has a molecular weight of 155.58 g/mol, XLogP of 1.66, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-imino-2-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 20516824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).