2-(benzimidazol-1-yl)ethyl (4-nitrophenyl) carbonate

C16H13N3O5 — CID 143009137

IUPAC2-(benzimidazol-1-yl)ethyl (4-nitrophenyl) carbonate
SMILESO=C(OCCn1cnc2ccccc21)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13N3O5/c20-16(24-13-7-5-12(6-8-13)19(21)22)23-10-9-18-11-17-14-3-1-2-4-15(14)18/h1-8,11H,9-10H2
InChIKeyPEKRMPOFPKHUJT-UHFFFAOYSA-N
MW327.30 g/mol
LogP3.16
Rot. Bonds5

About 2-(benzimidazol-1-yl)ethyl (4-nitrophenyl) carbonate

2-(benzimidazol-1-yl)ethyl (4-nitrophenyl) carbonate (PubChem CID 143009137) has the molecular formula C16H13N3O5 and a molecular weight of 327.30 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)ethyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)ethyl (4-nitrophenyl) carbonate
PubChem CID143009137
Molecular FormulaC16H13N3O5
Molecular Weight327.30 g/mol
Exact Mass327.09
IUPAC Name2-(benzimidazol-1-yl)ethyl (4-nitrophenyl) carbonate
SMILESO=C(OCCn1cnc2ccccc21)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13N3O5/c20-16(24-13-7-5-12(6-8-13)19(21)22)23-10-9-18-11-17-14-3-1-2-4-15(14)18/h1-8,11H,9-10H2
InChIKeyPEKRMPOFPKHUJT-UHFFFAOYSA-N
XLogP3.16
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl) benzimidazole-1-carboxylate
CID 139898863
2-(benzimidazol-1-yl)ethyl 2-methylpropanoate
CID 166930267
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
N-(benzimidazol-1-ylmethyl)-4-nitrobenzamide
CID 71353265
1-[2-[2-(2-nitrophenoxy)ethoxy]ethyl]benzimidazole;oxalic acid
CID 2965855
2-[2-[2-(benzimidazol-1-yl)ethoxy]ethoxy]ethyl methyl carbonate
CID 58743695
N,N-bis[2-(benzimidazol-1-yl)ethyl]-4-nitrobenzenesulfonamide
CID 102220628
(4-nitrophenyl) 5,5,5-trifluoropentyl carbonate
CID 138719950
1-[2-[2-(benzimidazol-1-yl)ethoxy]ethyl]benzimidazole
CID 5190432
2-(diethylamino)ethyl (4-nitrophenyl) carbonate
CID 23330309
(4-nitrophenyl) pent-4-enyl carbonate
CID 67441110
2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate
CID 123633058

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)ethyl (4-nitrophenyl) carbonate?
The IUPAC name of 2-(benzimidazol-1-yl)ethyl (4-nitrophenyl) carbonate (CID 143009137) is 2-(benzimidazol-1-yl)ethyl (4-nitrophenyl) carbonate.
What is the SMILES notation for 2-(benzimidazol-1-yl)ethyl (4-nitrophenyl) carbonate?
The canonical SMILES for 2-(benzimidazol-1-yl)ethyl (4-nitrophenyl) carbonate is O=C(OCCn1cnc2ccccc21)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(benzimidazol-1-yl)ethyl (4-nitrophenyl) carbonate?
The InChIKey is PEKRMPOFPKHUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5/c20-16(24-13-7-5-12(6-8-13)19(21)22)23-10-9-18-11-17-14-3-1-2-4-15(14)18/h1-8,11H,9-10H2.
What are the key properties of 2-(benzimidazol-1-yl)ethyl (4-nitrophenyl) carbonate?
2-(benzimidazol-1-yl)ethyl (4-nitrophenyl) carbonate has a molecular weight of 327.30 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)ethyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 143009137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).