4-(5,6-dichloro-1H-benzimidazol-2-yl)-2-ethoxy-6-nitrophenol

C15H11Cl2N3O4 — CID 136781897

IUPAC4-(5,6-dichloro-1H-benzimidazol-2-yl)-2-ethoxy-6-nitrophenol
SMILESCCOc1cc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C15H11Cl2N3O4/c1-2-24-13-4-7(3-12(14(13)21)20(22)23)15-18-10-5-8(16)9(17)6-11(10)19-15/h3-6,21H,2H2,1H3,(H,18,19)
InChIKeyXMBUOHZGSPQBPZ-UHFFFAOYSA-N
MW368.18 g/mol
LogP4.55
Rot. Bonds4

About 4-(5,6-dichloro-1H-benzimidazol-2-yl)-2-ethoxy-6-nitrophenol

4-(5,6-dichloro-1H-benzimidazol-2-yl)-2-ethoxy-6-nitrophenol (PubChem CID 136781897) has the molecular formula C15H11Cl2N3O4 and a molecular weight of 368.18 g/mol. Its IUPAC name is 4-(5,6-dichloro-1H-benzimidazol-2-yl)-2-ethoxy-6-nitrophenol.

Molecular Properties

Compound Name4-(5,6-dichloro-1H-benzimidazol-2-yl)-2-ethoxy-6-nitrophenol
PubChem CID136781897
Molecular FormulaC15H11Cl2N3O4
Molecular Weight368.18 g/mol
Exact Mass367.01
IUPAC Name4-(5,6-dichloro-1H-benzimidazol-2-yl)-2-ethoxy-6-nitrophenol
SMILESCCOc1cc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C15H11Cl2N3O4/c1-2-24-13-4-7(3-12(14(13)21)20(22)23)15-18-10-5-8(16)9(17)6-11(10)19-15/h3-6,21H,2H2,1H3,(H,18,19)
InChIKeyXMBUOHZGSPQBPZ-UHFFFAOYSA-N
XLogP4.55
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.18
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(5,6-dichloro-1H-benzimidazol-2-yl)-2-ethoxy-6-nitrophenol 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-(3-ethoxy-4-methoxy-5-nitrophenyl)-5,6-dimethyl-1H-benzimidazole
CID 110536462
2-(3,4-diethoxy-5-nitrophenyl)-6-methyl-1H-benzimidazole
CID 110536461
2-chloro-6-ethoxy-4-(6-methyl-1H-benzimidazol-2-yl)phenol
CID 136822282
2-(3-chloro-4-ethoxy-5-methoxyphenyl)-6-nitro-1H-benzimidazole
CID 110535997
6,7-dichloro-3-(3,4-dihydroxy-5-nitrophenyl)-1H-quinoxalin-2-one
CID 135665333
2-(3-methoxy-5-nitro-4-propoxyphenyl)-5,6-dimethyl-1H-benzimidazole
CID 110535460
(Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 136781842
2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 4017654
2-chloro-6-ethoxy-4-nitrophenol
CID 71327079
2-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]-5,6-dimethyl-1H-benzimidazole
CID 110534204
5,6-dichloro-2-(3-propoxyphenyl)-1H-benzimidazole
CID 82005589
2-(4-hexoxy-3-methoxy-5-nitrophenyl)-6-methoxy-1H-benzimidazole
CID 110532489

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dichloro-1H-benzimidazol-2-yl)-2-ethoxy-6-nitrophenol?
The IUPAC name of 4-(5,6-dichloro-1H-benzimidazol-2-yl)-2-ethoxy-6-nitrophenol (CID 136781897) is 4-(5,6-dichloro-1H-benzimidazol-2-yl)-2-ethoxy-6-nitrophenol.
What is the SMILES notation for 4-(5,6-dichloro-1H-benzimidazol-2-yl)-2-ethoxy-6-nitrophenol?
The canonical SMILES for 4-(5,6-dichloro-1H-benzimidazol-2-yl)-2-ethoxy-6-nitrophenol is CCOc1cc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-(5,6-dichloro-1H-benzimidazol-2-yl)-2-ethoxy-6-nitrophenol?
The InChIKey is XMBUOHZGSPQBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3O4/c1-2-24-13-4-7(3-12(14(13)21)20(22)23)15-18-10-5-8(16)9(17)6-11(10)19-15/h3-6,21H,2H2,1H3,(H,18,19).
What are the key properties of 4-(5,6-dichloro-1H-benzimidazol-2-yl)-2-ethoxy-6-nitrophenol?
4-(5,6-dichloro-1H-benzimidazol-2-yl)-2-ethoxy-6-nitrophenol has a molecular weight of 368.18 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dichloro-1H-benzimidazol-2-yl)-2-ethoxy-6-nitrophenol is sourced from PubChem (CID 136781897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).