(2-chloro-4-cyanoimino-3-ethyl-5-fluoro-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide

C11H8ClFN4 — CID 134925690

IUPAC(2-chloro-4-cyanoimino-3-ethyl-5-fluoro-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESCCC1=C(Cl)/C(=N\C#N)C(C)=C(F)/C1=N\C#N
InChIInChI=1S/C11H8ClFN4/c1-3-7-8(12)10(16-4-14)6(2)9(13)11(7)17-5-15/h3H2,1-2H3/b16-10-,17-11-
InChIKeyPLROLERIPLBSPC-APGQMXJTSA-N
MW250.66 g/mol
LogP2.99
Rot. Bonds1

About (2-chloro-4-cyanoimino-3-ethyl-5-fluoro-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide

(2-chloro-4-cyanoimino-3-ethyl-5-fluoro-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide (PubChem CID 134925690) has the molecular formula C11H8ClFN4 and a molecular weight of 250.66 g/mol. Its IUPAC name is (2-chloro-4-cyanoimino-3-ethyl-5-fluoro-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide.

Molecular Properties

Compound Name(2-chloro-4-cyanoimino-3-ethyl-5-fluoro-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
PubChem CID134925690
Molecular FormulaC11H8ClFN4
Molecular Weight250.66 g/mol
Exact Mass250.04
IUPAC Name(2-chloro-4-cyanoimino-3-ethyl-5-fluoro-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESCCC1=C(Cl)/C(=N\C#N)C(C)=C(F)/C1=N\C#N
InChIInChI=1S/C11H8ClFN4/c1-3-7-8(12)10(16-4-14)6(2)9(13)11(7)17-5-15/h3H2,1-2H3/b16-10-,17-11-
InChIKeyPLROLERIPLBSPC-APGQMXJTSA-N
XLogP2.99
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.66
LogP ≤ 52.99
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

(2,6-Dichloro-4-cyanoimino-3-fluoro-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 134937744
(5-Chloro-4-cyanoimino-2-fluoro-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 134937995
(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-5,6-diethyl-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 134937212
(2-Chloro-4-cyanoimino-3-ethyl-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 134937996
[(4Z)-2-chloro-3,6-difluoro-4-isocyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide
CID 172966950
(2,3-Dichloro-4-cyanoimino-5,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 10610857

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyanoimino-3-ethyl-5-fluoro-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The IUPAC name of (2-chloro-4-cyanoimino-3-ethyl-5-fluoro-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide (CID 134925690) is (2-chloro-4-cyanoimino-3-ethyl-5-fluoro-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide.
What is the SMILES notation for (2-chloro-4-cyanoimino-3-ethyl-5-fluoro-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The canonical SMILES for (2-chloro-4-cyanoimino-3-ethyl-5-fluoro-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide is CCC1=C(Cl)/C(=N\C#N)C(C)=C(F)/C1=N\C#N.
What is the InChIKey of (2-chloro-4-cyanoimino-3-ethyl-5-fluoro-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The InChIKey is PLROLERIPLBSPC-APGQMXJTSA-N. The full InChI is InChI=1S/C11H8ClFN4/c1-3-7-8(12)10(16-4-14)6(2)9(13)11(7)17-5-15/h3H2,1-2H3/b16-10-,17-11-.
What are the key properties of (2-chloro-4-cyanoimino-3-ethyl-5-fluoro-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide?
(2-chloro-4-cyanoimino-3-ethyl-5-fluoro-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide has a molecular weight of 250.66 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyanoimino-3-ethyl-5-fluoro-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide is sourced from PubChem (CID 134925690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).