(E)-4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-isocyanatocyclohexa-2,4-dien-1-imine

C10H9ClN4O — CID 134871170

IUPAC(E)-4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-isocyanatocyclohexa-2,4-dien-1-imine
SMILESO=C=NC1C=C(Cl)C=C/C1=N\C1=NCCN1
InChIInChI=1S/C10H9ClN4O/c11-7-1-2-8(9(5-7)14-6-16)15-10-12-3-4-13-10/h1-2,5,9H,3-4H2,(H,12,13)/b15-8+
InChIKeyBPZBQQOKHLSXEP-OVCLIPMQSA-N
MW236.66 g/mol
LogP0.78
Rot. Bonds1

About (E)-4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-isocyanatocyclohexa-2,4-dien-1-imine

(E)-4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-isocyanatocyclohexa-2,4-dien-1-imine (PubChem CID 134871170) has the molecular formula C10H9ClN4O and a molecular weight of 236.66 g/mol. Its IUPAC name is (E)-4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-isocyanatocyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Name(E)-4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-isocyanatocyclohexa-2,4-dien-1-imine
PubChem CID134871170
Molecular FormulaC10H9ClN4O
Molecular Weight236.66 g/mol
Exact Mass236.05
IUPAC Name(E)-4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-isocyanatocyclohexa-2,4-dien-1-imine
SMILESO=C=NC1C=C(Cl)C=C/C1=N\C1=NCCN1
InChIInChI=1S/C10H9ClN4O/c11-7-1-2-8(9(5-7)14-6-16)15-10-12-3-4-13-10/h1-2,5,9H,3-4H2,(H,12,13)/b15-8+
InChIKeyBPZBQQOKHLSXEP-OVCLIPMQSA-N
XLogP0.78
TPSA66.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze (E)-4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-isocyanatocyclohexa-2,4-dien-1-imine with MolForge

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

Launch Full Analysis

Related Compounds

2-nitroso-4,5-dihydro-1H-imidazole
CID 57057923
N'-(4,5-dihydro-1H-imidazol-2-yl)methanimidamide
CID 91806366
2-cyclohepta-2,4,6-trien-1-yl-4,5-dihydro-1H-imidazole
CID 5251372
2,4-dichloro-6-(4,5-dihydro-1H-imidazol-2-yl)pyrimidine
CID 22618105
2-(1,4,5,6-tetrahydropyrimidin-2-yl)guanidine
CID 55291531
5-(2,5-dichlorothiophen-3-yl)-2,3-dihydro-1H-pyrazin-6-one
CID 8005204
4,5-dihydro-1H-imidazole-2-carboxamide
CID 1382042
N'-(4,5-dihydro-1H-imidazol-2-yl)-N,N-diphenylpiperazine-1-carboximidamide
CID 57042227
2-(4,5-dihydro-1H-imidazol-2-yl)-4,5-dihydro-1H-imidazole;hydrochloride
CID 54602799
benzene;2-cyclopropyl-4,5-dihydro-1H-imidazole
CID 145110900
2-(methylsulfanylmethyl)-4,5-dihydro-1H-imidazole
CID 45092629
N-[(2,6-dichlorophenyl)methylideneamino]-4,5-dihydro-1H-imidazol-2-amine;hydrochloride
CID 146217277

Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-isocyanatocyclohexa-2,4-dien-1-imine?
The IUPAC name of (E)-4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-isocyanatocyclohexa-2,4-dien-1-imine (CID 134871170) is (E)-4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-isocyanatocyclohexa-2,4-dien-1-imine.
What is the SMILES notation for (E)-4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-isocyanatocyclohexa-2,4-dien-1-imine?
The canonical SMILES for (E)-4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-isocyanatocyclohexa-2,4-dien-1-imine is O=C=NC1C=C(Cl)C=C/C1=N\C1=NCCN1.
What is the InChIKey of (E)-4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-isocyanatocyclohexa-2,4-dien-1-imine?
The InChIKey is BPZBQQOKHLSXEP-OVCLIPMQSA-N. The full InChI is InChI=1S/C10H9ClN4O/c11-7-1-2-8(9(5-7)14-6-16)15-10-12-3-4-13-10/h1-2,5,9H,3-4H2,(H,12,13)/b15-8+.
What are the key properties of (E)-4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-isocyanatocyclohexa-2,4-dien-1-imine?
(E)-4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-isocyanatocyclohexa-2,4-dien-1-imine has a molecular weight of 236.66 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-isocyanatocyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 134871170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).