[(4Z)-2-chloro-3,6-difluoro-4-isocyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide

C9H3ClF2N4 — CID 172966950

IUPAC[(4Z)-2-chloro-3,6-difluoro-4-isocyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide
SMILES[C-]#[N+]/N=C1/C(C)=C(F)/C(=N\C#N)C(Cl)=C1F
InChIInChI=1S/C9H3ClF2N4/c1-4-6(11)9(15-3-13)5(10)7(12)8(4)16-14-2/h1H3/b15-9-,16-8-
InChIKeyBOSINFFLMLTDSX-KUONJXJVSA-N
MW240.60 g/mol
LogP2.86
Rot. Bonds

About [(4Z)-2-chloro-3,6-difluoro-4-isocyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide

[(4Z)-2-chloro-3,6-difluoro-4-isocyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide (PubChem CID 172966950) has the molecular formula C9H3ClF2N4 and a molecular weight of 240.60 g/mol. Its IUPAC name is [(4Z)-2-chloro-3,6-difluoro-4-isocyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide.

Molecular Properties

Compound Name[(4Z)-2-chloro-3,6-difluoro-4-isocyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide
PubChem CID172966950
Molecular FormulaC9H3ClF2N4
Molecular Weight240.60 g/mol
Exact Mass240.00
IUPAC Name[(4Z)-2-chloro-3,6-difluoro-4-isocyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide
SMILES[C-]#[N+]/N=C1/C(C)=C(F)/C(=N\C#N)C(Cl)=C1F
InChIInChI=1S/C9H3ClF2N4/c1-4-6(11)9(15-3-13)5(10)7(12)8(4)16-14-2/h1H3/b15-9-,16-8-
InChIKeyBOSINFFLMLTDSX-KUONJXJVSA-N
XLogP2.86
TPSA52.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.60
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 [(4Z)-2-chloro-3,6-difluoro-4-isocyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide?
The IUPAC name of [(4Z)-2-chloro-3,6-difluoro-4-isocyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide (CID 172966950) is [(4Z)-2-chloro-3,6-difluoro-4-isocyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide.
What is the SMILES notation for [(4Z)-2-chloro-3,6-difluoro-4-isocyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide?
The canonical SMILES for [(4Z)-2-chloro-3,6-difluoro-4-isocyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide is [C-]#[N+]/N=C1/C(C)=C(F)/C(=N\C#N)C(Cl)=C1F.
What is the InChIKey of [(4Z)-2-chloro-3,6-difluoro-4-isocyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide?
The InChIKey is BOSINFFLMLTDSX-KUONJXJVSA-N. The full InChI is InChI=1S/C9H3ClF2N4/c1-4-6(11)9(15-3-13)5(10)7(12)8(4)16-14-2/h1H3/b15-9-,16-8-.
What are the key properties of [(4Z)-2-chloro-3,6-difluoro-4-isocyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide?
[(4Z)-2-chloro-3,6-difluoro-4-isocyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide has a molecular weight of 240.60 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-2-chloro-3,6-difluoro-4-isocyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide is sourced from PubChem (CID 172966950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).