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

C9H3ClF2N4 — CID 89064574

IUPAC(2-chloro-4-cyanoimino-3,6-difluoro-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESCC1=C(F)/C(=N\C#N)C(Cl)=C(F)/C1=N\C#N
InChIInChI=1S/C9H3ClF2N4/c1-4-6(11)9(16-3-14)5(10)7(12)8(4)15-2-13/h1H3/b15-8-,16-9-
InChIKeyYEHYPUZWCQAEEG-SRKDFGFSSA-N
MW240.60 g/mol
LogP2.51
Rot. Bonds

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

(2-chloro-4-cyanoimino-3,6-difluoro-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide (PubChem CID 89064574) has the molecular formula C9H3ClF2N4 and a molecular weight of 240.60 g/mol. Its IUPAC name is (2-chloro-4-cyanoimino-3,6-difluoro-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide.

Molecular Properties

Compound Name(2-chloro-4-cyanoimino-3,6-difluoro-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
PubChem CID89064574
Molecular FormulaC9H3ClF2N4
Molecular Weight240.60 g/mol
Exact Mass240.00
IUPAC Name(2-chloro-4-cyanoimino-3,6-difluoro-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESCC1=C(F)/C(=N\C#N)C(Cl)=C(F)/C1=N\C#N
InChIInChI=1S/C9H3ClF2N4/c1-4-6(11)9(16-3-14)5(10)7(12)8(4)15-2-13/h1H3/b15-8-,16-9-
InChIKeyYEHYPUZWCQAEEG-SRKDFGFSSA-N
XLogP2.51
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.60
LogP ≤ 52.51
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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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyanoimino-3,6-difluoro-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The IUPAC name of (2-chloro-4-cyanoimino-3,6-difluoro-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide (CID 89064574) is (2-chloro-4-cyanoimino-3,6-difluoro-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide.
What is the SMILES notation for (2-chloro-4-cyanoimino-3,6-difluoro-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The canonical SMILES for (2-chloro-4-cyanoimino-3,6-difluoro-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide is CC1=C(F)/C(=N\C#N)C(Cl)=C(F)/C1=N\C#N.
What is the InChIKey of (2-chloro-4-cyanoimino-3,6-difluoro-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The InChIKey is YEHYPUZWCQAEEG-SRKDFGFSSA-N. The full InChI is InChI=1S/C9H3ClF2N4/c1-4-6(11)9(16-3-14)5(10)7(12)8(4)15-2-13/h1H3/b15-8-,16-9-.
What are the key properties of (2-chloro-4-cyanoimino-3,6-difluoro-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide?
(2-chloro-4-cyanoimino-3,6-difluoro-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide has a molecular weight of 240.60 g/mol, XLogP of 2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyanoimino-3,6-difluoro-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide is sourced from PubChem (CID 89064574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).