[(4E)-2-chloro-4-isocyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide

C9H5ClN4 — CID 59650218

IUPAC[(4E)-2-chloro-4-isocyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide
SMILES[C-]#[N+]/N=C1\C=C(Cl)/C(=N/C#N)C=C1C
InChIInChI=1S/C9H5ClN4/c1-6-3-9(13-5-11)7(10)4-8(6)14-12-2/h3-4H,1H3/b13-9+,14-8+
InChIKeyJAXWSCLXWDDJQG-UAUIHIKDSA-N
MW204.62 g/mol
LogP2.27
Rot. Bonds

About [(4E)-2-chloro-4-isocyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide

[(4E)-2-chloro-4-isocyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide (PubChem CID 59650218) has the molecular formula C9H5ClN4 and a molecular weight of 204.62 g/mol. Its IUPAC name is [(4E)-2-chloro-4-isocyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide.

Molecular Properties

Compound Name[(4E)-2-chloro-4-isocyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide
PubChem CID59650218
Molecular FormulaC9H5ClN4
Molecular Weight204.62 g/mol
Exact Mass204.02
IUPAC Name[(4E)-2-chloro-4-isocyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide
SMILES[C-]#[N+]/N=C1\C=C(Cl)/C(=N/C#N)C=C1C
InChIInChI=1S/C9H5ClN4/c1-6-3-9(13-5-11)7(10)4-8(6)14-12-2/h3-4H,1H3/b13-9+,14-8+
InChIKeyJAXWSCLXWDDJQG-UAUIHIKDSA-N
XLogP2.27
TPSA52.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.62
LogP ≤ 52.27
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 [(4E)-2-chloro-4-isocyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide?
The IUPAC name of [(4E)-2-chloro-4-isocyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide (CID 59650218) is [(4E)-2-chloro-4-isocyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide.
What is the SMILES notation for [(4E)-2-chloro-4-isocyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide?
The canonical SMILES for [(4E)-2-chloro-4-isocyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide is [C-]#[N+]/N=C1\C=C(Cl)/C(=N/C#N)C=C1C.
What is the InChIKey of [(4E)-2-chloro-4-isocyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide?
The InChIKey is JAXWSCLXWDDJQG-UAUIHIKDSA-N. The full InChI is InChI=1S/C9H5ClN4/c1-6-3-9(13-5-11)7(10)4-8(6)14-12-2/h3-4H,1H3/b13-9+,14-8+.
What are the key properties of [(4E)-2-chloro-4-isocyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide?
[(4E)-2-chloro-4-isocyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide has a molecular weight of 204.62 g/mol, XLogP of 2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-2-chloro-4-isocyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide is sourced from PubChem (CID 59650218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).