(2-bromo-5-chloro-4-cyanoimino-3-ethylcyclohexa-2,5-dien-1-ylidene)cyanamide

C10H6BrClN4 — CID 134937745

IUPAC(2-bromo-5-chloro-4-cyanoimino-3-ethylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESCCC1=C(Br)/C(=N/C#N)C=C(Cl)/C1=N\C#N
InChIInChI=1S/C10H6BrClN4/c1-2-6-9(11)8(15-4-13)3-7(12)10(6)16-5-14/h3H,2H2,1H3/b15-8+,16-10-
InChIKeyMNHFSSPTTMCKEW-BAEUGAPFSA-N
MW297.54 g/mol
LogP3.03
Rot. Bonds1

About (2-bromo-5-chloro-4-cyanoimino-3-ethylcyclohexa-2,5-dien-1-ylidene)cyanamide

(2-bromo-5-chloro-4-cyanoimino-3-ethylcyclohexa-2,5-dien-1-ylidene)cyanamide (PubChem CID 134937745) has the molecular formula C10H6BrClN4 and a molecular weight of 297.54 g/mol. Its IUPAC name is (2-bromo-5-chloro-4-cyanoimino-3-ethylcyclohexa-2,5-dien-1-ylidene)cyanamide.

Molecular Properties

Compound Name(2-bromo-5-chloro-4-cyanoimino-3-ethylcyclohexa-2,5-dien-1-ylidene)cyanamide
PubChem CID134937745
Molecular FormulaC10H6BrClN4
Molecular Weight297.54 g/mol
Exact Mass295.95
IUPAC Name(2-bromo-5-chloro-4-cyanoimino-3-ethylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESCCC1=C(Br)/C(=N/C#N)C=C(Cl)/C1=N\C#N
InChIInChI=1S/C10H6BrClN4/c1-2-6-9(11)8(15-4-13)3-7(12)10(6)16-5-14/h3H,2H2,1H3/b15-8+,16-10-
InChIKeyMNHFSSPTTMCKEW-BAEUGAPFSA-N
XLogP3.03
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.54
LogP ≤ 53.03
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'}

Analyze (2-bromo-5-chloro-4-cyanoimino-3-ethylcyclohexa-2,5-dien-1-ylidene)cyanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-chloro-4-cyanoimino-3-ethylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The IUPAC name of (2-bromo-5-chloro-4-cyanoimino-3-ethylcyclohexa-2,5-dien-1-ylidene)cyanamide (CID 134937745) is (2-bromo-5-chloro-4-cyanoimino-3-ethylcyclohexa-2,5-dien-1-ylidene)cyanamide.
What is the SMILES notation for (2-bromo-5-chloro-4-cyanoimino-3-ethylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The canonical SMILES for (2-bromo-5-chloro-4-cyanoimino-3-ethylcyclohexa-2,5-dien-1-ylidene)cyanamide is CCC1=C(Br)/C(=N/C#N)C=C(Cl)/C1=N\C#N.
What is the InChIKey of (2-bromo-5-chloro-4-cyanoimino-3-ethylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The InChIKey is MNHFSSPTTMCKEW-BAEUGAPFSA-N. The full InChI is InChI=1S/C10H6BrClN4/c1-2-6-9(11)8(15-4-13)3-7(12)10(6)16-5-14/h3H,2H2,1H3/b15-8+,16-10-.
What are the key properties of (2-bromo-5-chloro-4-cyanoimino-3-ethylcyclohexa-2,5-dien-1-ylidene)cyanamide?
(2-bromo-5-chloro-4-cyanoimino-3-ethylcyclohexa-2,5-dien-1-ylidene)cyanamide has a molecular weight of 297.54 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-chloro-4-cyanoimino-3-ethylcyclohexa-2,5-dien-1-ylidene)cyanamide is sourced from PubChem (CID 134937745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).