2-(3-methoxy-5-nitro-4-propoxyphenyl)-5,6-dimethyl-1H-benzimidazole

C19H21N3O4 — CID 110535460

IUPAC2-(3-methoxy-5-nitro-4-propoxyphenyl)-5,6-dimethyl-1H-benzimidazole
SMILESCCCOc1c(OC)cc(-c2nc3cc(C)c(C)cc3[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O4/c1-5-6-26-18-16(22(23)24)9-13(10-17(18)25-4)19-20-14-7-11(2)12(3)8-15(14)21-19/h7-10H,5-6H2,1-4H3,(H,20,21)
InChIKeyZZRHKTRADDDIBD-UHFFFAOYSA-N
MW355.39 g/mol
LogP4.55
Rot. Bonds6

About 2-(3-methoxy-5-nitro-4-propoxyphenyl)-5,6-dimethyl-1H-benzimidazole

2-(3-methoxy-5-nitro-4-propoxyphenyl)-5,6-dimethyl-1H-benzimidazole (PubChem CID 110535460) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-(3-methoxy-5-nitro-4-propoxyphenyl)-5,6-dimethyl-1H-benzimidazole.

Molecular Properties

Compound Name2-(3-methoxy-5-nitro-4-propoxyphenyl)-5,6-dimethyl-1H-benzimidazole
PubChem CID110535460
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name2-(3-methoxy-5-nitro-4-propoxyphenyl)-5,6-dimethyl-1H-benzimidazole
SMILESCCCOc1c(OC)cc(-c2nc3cc(C)c(C)cc3[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O4/c1-5-6-26-18-16(22(23)24)9-13(10-17(18)25-4)19-20-14-7-11(2)12(3)8-15(14)21-19/h7-10H,5-6H2,1-4H3,(H,20,21)
InChIKeyZZRHKTRADDDIBD-UHFFFAOYSA-N
XLogP4.55
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 54.55
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-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
5,6-dimethoxy-2-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-1H-benzimidazole
CID 110529978
2-(3,4-diethoxy-5-nitrophenyl)-6-methyl-1H-benzimidazole
CID 110536461
6-methyl-2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole
CID 110538074
2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole
CID 110538737
4-(5,6-dichloro-1H-benzimidazol-2-yl)-2-ethoxy-6-nitrophenol
CID 136781897
2-(3-chloro-4-ethoxy-5-methoxyphenyl)-6-nitro-1H-benzimidazole
CID 110535997
2-(3-bromo-4-butoxy-5-methoxyphenyl)-6-methyl-1H-benzimidazole
CID 19224673
2-[4-(5,6-dimethoxy-1H-benzimidazol-2-yl)phenyl]-5,6-dimethyl-1H-benzimidazole
CID 153404282
5-(3-methoxy-5-nitro-4-propoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110530222
2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5,6-dimethyl-1H-benzimidazole
CID 110534214

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-5-nitro-4-propoxyphenyl)-5,6-dimethyl-1H-benzimidazole?
The IUPAC name of 2-(3-methoxy-5-nitro-4-propoxyphenyl)-5,6-dimethyl-1H-benzimidazole (CID 110535460) is 2-(3-methoxy-5-nitro-4-propoxyphenyl)-5,6-dimethyl-1H-benzimidazole.
What is the SMILES notation for 2-(3-methoxy-5-nitro-4-propoxyphenyl)-5,6-dimethyl-1H-benzimidazole?
The canonical SMILES for 2-(3-methoxy-5-nitro-4-propoxyphenyl)-5,6-dimethyl-1H-benzimidazole is CCCOc1c(OC)cc(-c2nc3cc(C)c(C)cc3[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(3-methoxy-5-nitro-4-propoxyphenyl)-5,6-dimethyl-1H-benzimidazole?
The InChIKey is ZZRHKTRADDDIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-5-6-26-18-16(22(23)24)9-13(10-17(18)25-4)19-20-14-7-11(2)12(3)8-15(14)21-19/h7-10H,5-6H2,1-4H3,(H,20,21).
What are the key properties of 2-(3-methoxy-5-nitro-4-propoxyphenyl)-5,6-dimethyl-1H-benzimidazole?
2-(3-methoxy-5-nitro-4-propoxyphenyl)-5,6-dimethyl-1H-benzimidazole has a molecular weight of 355.39 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-5-nitro-4-propoxyphenyl)-5,6-dimethyl-1H-benzimidazole is sourced from PubChem (CID 110535460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).