(5-chloro-4-cyanoimino-2-fluoro-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide

C9H4ClFN4 — CID 134937995

IUPAC(5-chloro-4-cyanoimino-2-fluoro-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESCC1=C(F)/C(=N/C#N)C=C(Cl)/C1=N\C#N
InChIInChI=1S/C9H4ClFN4/c1-5-8(11)7(14-3-12)2-6(10)9(5)15-4-13/h2H,1H3/b14-7+,15-9-
InChIKeyWSCOUQMAXMQSEL-RTEVRSITSA-N
MW222.61 g/mol
LogP2.21
Rot. Bonds

About (5-chloro-4-cyanoimino-2-fluoro-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide

(5-chloro-4-cyanoimino-2-fluoro-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide (PubChem CID 134937995) has the molecular formula C9H4ClFN4 and a molecular weight of 222.61 g/mol. Its IUPAC name is (5-chloro-4-cyanoimino-2-fluoro-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide.

Molecular Properties

Compound Name(5-chloro-4-cyanoimino-2-fluoro-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
PubChem CID134937995
Molecular FormulaC9H4ClFN4
Molecular Weight222.61 g/mol
Exact Mass222.01
IUPAC Name(5-chloro-4-cyanoimino-2-fluoro-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESCC1=C(F)/C(=N/C#N)C=C(Cl)/C1=N\C#N
InChIInChI=1S/C9H4ClFN4/c1-5-8(11)7(14-3-12)2-6(10)9(5)15-4-13/h2H,1H3/b14-7+,15-9-
InChIKeyWSCOUQMAXMQSEL-RTEVRSITSA-N
XLogP2.21
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.61
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-Chloro-4-cyanoimino-3-ethyl-5-fluoro-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 134925690
(4-Cyanoimino-5-fluoro-2,3-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 134936496
(2,6-Dichloro-4-cyanoimino-3-fluoro-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 134937744
(2-Chloro-4-cyanoimino-5-fluoro-3,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 134986557
(2-Chloro-4-cyanoimino-3,6-difluoro-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 89064574
(2,3-Dichloro-4-cyanoimino-5-fluoro-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 170103843
(2-Chloro-4-cyanoimino-3-ethyl-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 134937996
[2-(Chloromethyl)-4-cyanoimino-5-(fluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide
CID 10823758
[(4Z)-2-chloro-3,6-difluoro-4-isocyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide
CID 172966950
[(1E,4E)-2-Chloro-5-methyl-2,5-cyclohexadiene-1,4-diylidene]biscyanamide
CID 13542870
[(4E)-2-chloro-4-isocyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide
CID 59650218
(2-Chloro-4-isocyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 72347586

Frequently Asked Questions

What is the IUPAC name of (5-chloro-4-cyanoimino-2-fluoro-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The IUPAC name of (5-chloro-4-cyanoimino-2-fluoro-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide (CID 134937995) is (5-chloro-4-cyanoimino-2-fluoro-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide.
What is the SMILES notation for (5-chloro-4-cyanoimino-2-fluoro-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The canonical SMILES for (5-chloro-4-cyanoimino-2-fluoro-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide is CC1=C(F)/C(=N/C#N)C=C(Cl)/C1=N\C#N.
What is the InChIKey of (5-chloro-4-cyanoimino-2-fluoro-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The InChIKey is WSCOUQMAXMQSEL-RTEVRSITSA-N. The full InChI is InChI=1S/C9H4ClFN4/c1-5-8(11)7(14-3-12)2-6(10)9(5)15-4-13/h2H,1H3/b14-7+,15-9-.
What are the key properties of (5-chloro-4-cyanoimino-2-fluoro-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide?
(5-chloro-4-cyanoimino-2-fluoro-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide has a molecular weight of 222.61 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-4-cyanoimino-2-fluoro-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide is sourced from PubChem (CID 134937995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).