(2Z)-2-[(4Z)-3-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methoxyphenyl)acetonitrile

C15H11ClN2O2 — CID 5361979

IUPAC(2Z)-2-[(4Z)-3-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc(/C(C#N)=C2\C=C/C(=N/O)C(Cl)=C2)cc1
InChIInChI=1S/C15H11ClN2O2/c1-20-12-5-2-10(3-6-12)13(9-17)11-4-7-15(18-19)14(16)8-11/h2-8,19H,1H3/b13-11+,18-15-
InChIKeyDFEWDPRFZHMTII-HHEXEYPASA-N
MW286.72 g/mol
LogP3.50
Rot. Bonds2

About (2Z)-2-[(4Z)-3-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methoxyphenyl)acetonitrile

(2Z)-2-[(4Z)-3-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methoxyphenyl)acetonitrile (PubChem CID 5361979) has the molecular formula C15H11ClN2O2 and a molecular weight of 286.72 g/mol. Its IUPAC name is (2Z)-2-[(4Z)-3-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(4Z)-3-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methoxyphenyl)acetonitrile
PubChem CID5361979
Molecular FormulaC15H11ClN2O2
Molecular Weight286.72 g/mol
Exact Mass286.05
IUPAC Name(2Z)-2-[(4Z)-3-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc(/C(C#N)=C2\C=C/C(=N/O)C(Cl)=C2)cc1
InChIInChI=1S/C15H11ClN2O2/c1-20-12-5-2-10(3-6-12)13(9-17)11-4-7-15(18-19)14(16)8-11/h2-8,19H,1H3/b13-11+,18-15-
InChIKeyDFEWDPRFZHMTII-HHEXEYPASA-N
XLogP3.50
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_quin_methide(10)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(4Z)-4-hydroxyiminonaphthalen-1-ylidene]-2-(4-methoxyphenyl)acetonitrile
CID 6514025
(2Z)-2-[(4Z)-2-chloro-4-hydroxyimino-5-methylcyclohexa-2,5-dien-1-ylidene]-2-(4-chlorophenyl)acetonitrile
CID 99116643
(2Z)-2-[(4Z)-3-ethyl-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-phenylacetonitrile
CID 59386298
2-(2,5-dichloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(4-methylphenyl)acetonitrile
CID 3831561
2-(2-chloro-4-hydroxyimino-3-methylcyclohexa-2,5-dien-1-ylidene)-2-(4-chlorophenyl)acetonitrile
CID 165340892
[[4-[cyano-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate
CID 19594023
[[4-[(4-chlorophenyl)-cyanomethylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate
CID 19594070
2-(1,3-dithian-2-ylidene)-2-(4-methoxyphenyl)acetonitrile
CID 132561882
4-methoxybenzenecarbohydrazonoyl chloride
CID 175972559
(NZ)-N-[(4Z)-3-chloro-4-(4-methoxyphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methoxybenzenesulfonamide
CID 5440988
(E)-2-chloro-3-(4-methoxyphenyl)but-2-enenitrile
CID 6425282
(E)-3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)prop-2-enenitrile
CID 22302618

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4Z)-3-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methoxyphenyl)acetonitrile?
The IUPAC name of (2Z)-2-[(4Z)-3-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methoxyphenyl)acetonitrile (CID 5361979) is (2Z)-2-[(4Z)-3-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methoxyphenyl)acetonitrile.
What is the SMILES notation for (2Z)-2-[(4Z)-3-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methoxyphenyl)acetonitrile?
The canonical SMILES for (2Z)-2-[(4Z)-3-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methoxyphenyl)acetonitrile is COc1ccc(/C(C#N)=C2\C=C/C(=N/O)C(Cl)=C2)cc1.
What is the InChIKey of (2Z)-2-[(4Z)-3-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methoxyphenyl)acetonitrile?
The InChIKey is DFEWDPRFZHMTII-HHEXEYPASA-N. The full InChI is InChI=1S/C15H11ClN2O2/c1-20-12-5-2-10(3-6-12)13(9-17)11-4-7-15(18-19)14(16)8-11/h2-8,19H,1H3/b13-11+,18-15-.
What are the key properties of (2Z)-2-[(4Z)-3-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methoxyphenyl)acetonitrile?
(2Z)-2-[(4Z)-3-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methoxyphenyl)acetonitrile has a molecular weight of 286.72 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4Z)-3-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methoxyphenyl)acetonitrile is sourced from PubChem (CID 5361979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).