[2,5-bis(chloromethyl)-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide

C10H6Cl2N4 — CID 10848459

IUPAC[2,5-bis(chloromethyl)-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide
SMILESN#C/N=C1\C=C(CCl)/C(=N/C#N)C=C1CCl
InChIInChI=1S/C10H6Cl2N4/c11-3-7-1-9(15-5-13)8(4-12)2-10(7)16-6-14/h1-2H,3-4H2/b15-9+,16-10+
InChIKeyLKINZPXWGNQLOF-KAVGSWPWSA-N
MW253.09 g/mol
LogP2.17
Rot. Bonds2

About [2,5-bis(chloromethyl)-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide

[2,5-bis(chloromethyl)-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide (PubChem CID 10848459) has the molecular formula C10H6Cl2N4 and a molecular weight of 253.09 g/mol. Its IUPAC name is [2,5-bis(chloromethyl)-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide.

Molecular Properties

Compound Name[2,5-bis(chloromethyl)-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide
PubChem CID10848459
Molecular FormulaC10H6Cl2N4
Molecular Weight253.09 g/mol
Exact Mass252.00
IUPAC Name[2,5-bis(chloromethyl)-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide
SMILESN#C/N=C1\C=C(CCl)/C(=N/C#N)C=C1CCl
InChIInChI=1S/C10H6Cl2N4/c11-3-7-1-9(15-5-13)8(4-12)2-10(7)16-6-14/h1-2H,3-4H2/b15-9+,16-10+
InChIKeyLKINZPXWGNQLOF-KAVGSWPWSA-N
XLogP2.17
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.09
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 [2,5-bis(chloromethyl)-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide?
The IUPAC name of [2,5-bis(chloromethyl)-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide (CID 10848459) is [2,5-bis(chloromethyl)-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide.
What is the SMILES notation for [2,5-bis(chloromethyl)-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide?
The canonical SMILES for [2,5-bis(chloromethyl)-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide is N#C/N=C1\C=C(CCl)/C(=N/C#N)C=C1CCl.
What is the InChIKey of [2,5-bis(chloromethyl)-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide?
The InChIKey is LKINZPXWGNQLOF-KAVGSWPWSA-N. The full InChI is InChI=1S/C10H6Cl2N4/c11-3-7-1-9(15-5-13)8(4-12)2-10(7)16-6-14/h1-2H,3-4H2/b15-9+,16-10+.
What are the key properties of [2,5-bis(chloromethyl)-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide?
[2,5-bis(chloromethyl)-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide has a molecular weight of 253.09 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis(chloromethyl)-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide is sourced from PubChem (CID 10848459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).