2-(3-chloro-4-ethoxy-5-methoxyphenyl)-6-nitro-1H-benzimidazole

C16H14ClN3O4 — CID 110535997

IUPAC2-(3-chloro-4-ethoxy-5-methoxyphenyl)-6-nitro-1H-benzimidazole
SMILESCCOc1c(Cl)cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1OC
InChIInChI=1S/C16H14ClN3O4/c1-3-24-15-11(17)6-9(7-14(15)23-2)16-18-12-5-4-10(20(21)22)8-13(12)19-16/h4-8H,3H2,1-2H3,(H,18,19)
InChIKeyRBHXUOCNBFXHEL-UHFFFAOYSA-N
MW347.76 g/mol
LogP4.20
Rot. Bonds5

About 2-(3-chloro-4-ethoxy-5-methoxyphenyl)-6-nitro-1H-benzimidazole

2-(3-chloro-4-ethoxy-5-methoxyphenyl)-6-nitro-1H-benzimidazole (PubChem CID 110535997) has the molecular formula C16H14ClN3O4 and a molecular weight of 347.76 g/mol. Its IUPAC name is 2-(3-chloro-4-ethoxy-5-methoxyphenyl)-6-nitro-1H-benzimidazole.

Molecular Properties

Compound Name2-(3-chloro-4-ethoxy-5-methoxyphenyl)-6-nitro-1H-benzimidazole
PubChem CID110535997
Molecular FormulaC16H14ClN3O4
Molecular Weight347.76 g/mol
Exact Mass347.07
IUPAC Name2-(3-chloro-4-ethoxy-5-methoxyphenyl)-6-nitro-1H-benzimidazole
SMILESCCOc1c(Cl)cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1OC
InChIInChI=1S/C16H14ClN3O4/c1-3-24-15-11(17)6-9(7-14(15)23-2)16-18-12-5-4-10(20(21)22)8-13(12)19-16/h4-8H,3H2,1-2H3,(H,18,19)
InChIKeyRBHXUOCNBFXHEL-UHFFFAOYSA-N
XLogP4.20
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 54.20
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-(3-chloro-4-ethoxy-5-methoxyphenyl)-3H-benzimidazol-5-amine
CID 83953290
2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole
CID 110539368
2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-6-nitro-1H-benzimidazole
CID 110533146
2-(3,5-dichloro-4-ethoxyphenyl)-3H-benzimidazol-5-amine
CID 83953091
2-(3,4-diethoxy-5-nitrophenyl)-6-methyl-1H-benzimidazole
CID 110536461
2-[2-methoxy-4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]acetohydrazide
CID 166593690
2-(3-ethoxy-4-methoxy-5-nitrophenyl)-5,6-dimethyl-1H-benzimidazole
CID 110536462
2-(4-hexoxy-3-methoxy-5-nitrophenyl)-6-methoxy-1H-benzimidazole
CID 110532489
2-(2,5-dimethoxyphenyl)-6-nitro-1H-benzimidazole
CID 110538644
6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole
CID 10563883
4-(5,6-dichloro-1H-benzimidazol-2-yl)-2-ethoxy-6-nitrophenol
CID 136781897
4-[2-[2-ethoxy-4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]ethyl]morpholine
CID 103596960

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-ethoxy-5-methoxyphenyl)-6-nitro-1H-benzimidazole?
The IUPAC name of 2-(3-chloro-4-ethoxy-5-methoxyphenyl)-6-nitro-1H-benzimidazole (CID 110535997) is 2-(3-chloro-4-ethoxy-5-methoxyphenyl)-6-nitro-1H-benzimidazole.
What is the SMILES notation for 2-(3-chloro-4-ethoxy-5-methoxyphenyl)-6-nitro-1H-benzimidazole?
The canonical SMILES for 2-(3-chloro-4-ethoxy-5-methoxyphenyl)-6-nitro-1H-benzimidazole is CCOc1c(Cl)cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1OC.
What is the InChIKey of 2-(3-chloro-4-ethoxy-5-methoxyphenyl)-6-nitro-1H-benzimidazole?
The InChIKey is RBHXUOCNBFXHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4/c1-3-24-15-11(17)6-9(7-14(15)23-2)16-18-12-5-4-10(20(21)22)8-13(12)19-16/h4-8H,3H2,1-2H3,(H,18,19).
What are the key properties of 2-(3-chloro-4-ethoxy-5-methoxyphenyl)-6-nitro-1H-benzimidazole?
2-(3-chloro-4-ethoxy-5-methoxyphenyl)-6-nitro-1H-benzimidazole has a molecular weight of 347.76 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-ethoxy-5-methoxyphenyl)-6-nitro-1H-benzimidazole is sourced from PubChem (CID 110535997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).