2-(3-nitro-4-prop-2-enoxyphenyl)-1H-benzimidazole

C16H13N3O3 — CID 139201535

IUPAC2-(3-nitro-4-prop-2-enoxyphenyl)-1H-benzimidazole
SMILESC=CCOc1ccc(-c2nc3ccccc3[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O3/c1-2-9-22-15-8-7-11(10-14(15)19(20)21)16-17-12-5-3-4-6-13(12)18-16/h2-8,10H,1,9H2,(H,17,18)
InChIKeyRSQVZJPETYEJJX-UHFFFAOYSA-N
MW295.30 g/mol
LogP3.70
Rot. Bonds5

About 2-(3-nitro-4-prop-2-enoxyphenyl)-1H-benzimidazole

2-(3-nitro-4-prop-2-enoxyphenyl)-1H-benzimidazole (PubChem CID 139201535) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-(3-nitro-4-prop-2-enoxyphenyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(3-nitro-4-prop-2-enoxyphenyl)-1H-benzimidazole
PubChem CID139201535
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name2-(3-nitro-4-prop-2-enoxyphenyl)-1H-benzimidazole
SMILESC=CCOc1ccc(-c2nc3ccccc3[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O3/c1-2-9-22-15-8-7-11(10-14(15)19(20)21)16-17-12-5-3-4-6-13(12)18-16/h2-8,10H,1,9H2,(H,17,18)
InChIKeyRSQVZJPETYEJJX-UHFFFAOYSA-N
XLogP3.70
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

disilver;tetrakis(2-(3-nitro-4-prop-2-enoxyphenyl)-1H-benzimidazole);dinitrate
CID 139201536
2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole
CID 110538737
4-(1H-benzimidazol-2-yl)-2-nitrophenol
CID 135696400
2-[3-nitro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-benzimidazole
CID 168553604
6-methyl-2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole
CID 110538074
2-(4-ethoxy-3-prop-2-enylphenyl)-1H-benzimidazole
CID 168554555
N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-ethoxy-3-nitrobenzamide
CID 17093048
2-[5-(1H-benzimidazol-2-yl)-2-nitrophenyl]-N,N-dimethylethanamine
CID 57087221
2-[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-1H-benzimidazole
CID 168555541
N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-2-nitrobenzamide
CID 17093072
2-[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]-1H-benzimidazole
CID 12522580
2-(4,5-dimethoxy-2-nitrophenyl)-1H-benzimidazole
CID 671086

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-4-prop-2-enoxyphenyl)-1H-benzimidazole?
The IUPAC name of 2-(3-nitro-4-prop-2-enoxyphenyl)-1H-benzimidazole (CID 139201535) is 2-(3-nitro-4-prop-2-enoxyphenyl)-1H-benzimidazole.
What is the SMILES notation for 2-(3-nitro-4-prop-2-enoxyphenyl)-1H-benzimidazole?
The canonical SMILES for 2-(3-nitro-4-prop-2-enoxyphenyl)-1H-benzimidazole is C=CCOc1ccc(-c2nc3ccccc3[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(3-nitro-4-prop-2-enoxyphenyl)-1H-benzimidazole?
The InChIKey is RSQVZJPETYEJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-2-9-22-15-8-7-11(10-14(15)19(20)21)16-17-12-5-3-4-6-13(12)18-16/h2-8,10H,1,9H2,(H,17,18).
What are the key properties of 2-(3-nitro-4-prop-2-enoxyphenyl)-1H-benzimidazole?
2-(3-nitro-4-prop-2-enoxyphenyl)-1H-benzimidazole has a molecular weight of 295.30 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-4-prop-2-enoxyphenyl)-1H-benzimidazole is sourced from PubChem (CID 139201535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).