(3-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)azanium

C6H5ClNO+ — CID 134860241

IUPAC(3-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)azanium
SMILES[NH2+]=C1C=C(Cl)C=CC1=O
InChIInChI=1S/C6H4ClNO/c7-4-1-2-6(9)5(8)3-4/h1-3,8H/p+1
InChIKeyAMYALYGCOLTBLP-UHFFFAOYSA-O
MW142.56 g/mol
LogP-0.55
Rot. Bonds

About (3-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)azanium

(3-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)azanium (PubChem CID 134860241) has the molecular formula C6H5ClNO+ and a molecular weight of 142.56 g/mol. Its IUPAC name is (3-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)azanium.

Molecular Properties

Compound Name(3-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)azanium
PubChem CID134860241
Molecular FormulaC6H5ClNO+
Molecular Weight142.56 g/mol
Exact Mass142.01
IUPAC Name(3-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)azanium
SMILES[NH2+]=C1C=C(Cl)C=CC1=O
InChIInChI=1S/C6H4ClNO/c7-4-1-2-6(9)5(8)3-4/h1-3,8H/p+1
InChIKeyAMYALYGCOLTBLP-UHFFFAOYSA-O
XLogP-0.55
TPSA42.66 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.56
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-Iminocyclohexa-2,4-dien-1-one
CID 15903259
Chloro-1,4-benzoquinone imine
CID 21414054
6-Imino-4-methylcyclohexa-2,4-dien-1-one
CID 101512393
4-Chloro-6-iminocyclohexa-2,4-dien-1-one
CID 101512397
(6E)-3-chloro-6-diazocyclohexa-2,4-dien-1-one
CID 135599170
6-Imino-3-methylcyclohexa-2,4-dien-1-one
CID 130027521
6-Bromoiminocyclohexa-2,4-dien-1-one
CID 139720210
6-Chloroiminocyclohexa-2,4-dien-1-one
CID 141222615
6-Iminocyclohexa-2,4-dien-1-one;nickel
CID 174698833
6-(2-Chloroethynylimino)cyclohexa-2,4-dien-1-one
CID 101189741
3-Chloro-6-iminocyclohexa-2,4-dien-1-one
CID 101512395
[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)amino] selenohypochlorite
CID 177618490

Frequently Asked Questions

What is the IUPAC name of (3-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)azanium?
The IUPAC name of (3-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)azanium (CID 134860241) is (3-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)azanium.
What is the SMILES notation for (3-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)azanium?
The canonical SMILES for (3-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)azanium is [NH2+]=C1C=C(Cl)C=CC1=O.
What is the InChIKey of (3-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)azanium?
The InChIKey is AMYALYGCOLTBLP-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H4ClNO/c7-4-1-2-6(9)5(8)3-4/h1-3,8H/p+1.
What are the key properties of (3-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)azanium?
(3-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)azanium has a molecular weight of 142.56 g/mol, XLogP of -0.55, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)azanium is sourced from PubChem (CID 134860241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).