1H-benzimidazol-2-ylmethyl (4-nitrophenyl) carbonate

C15H11N3O5 — CID 130467582

IUPAC1H-benzimidazol-2-ylmethyl (4-nitrophenyl) carbonate
SMILESO=C(OCc1nc2ccccc2[nH]1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11N3O5/c19-15(23-11-7-5-10(6-8-11)18(20)21)22-9-14-16-12-3-1-2-4-13(12)17-14/h1-8H,9H2,(H,16,17)
InChIKeyMCMBSEUGLISWIF-UHFFFAOYSA-N
MW313.27 g/mol
LogP3.19
Rot. Bonds4

About 1H-benzimidazol-2-ylmethyl (4-nitrophenyl) carbonate

1H-benzimidazol-2-ylmethyl (4-nitrophenyl) carbonate (PubChem CID 130467582) has the molecular formula C15H11N3O5 and a molecular weight of 313.27 g/mol. Its IUPAC name is 1H-benzimidazol-2-ylmethyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name1H-benzimidazol-2-ylmethyl (4-nitrophenyl) carbonate
PubChem CID130467582
Molecular FormulaC15H11N3O5
Molecular Weight313.27 g/mol
Exact Mass313.07
IUPAC Name1H-benzimidazol-2-ylmethyl (4-nitrophenyl) carbonate
SMILESO=C(OCc1nc2ccccc2[nH]1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11N3O5/c19-15(23-11-7-5-10(6-8-11)18(20)21)22-9-14-16-12-3-1-2-4-13(12)17-14/h1-8H,9H2,(H,16,17)
InChIKeyMCMBSEUGLISWIF-UHFFFAOYSA-N
XLogP3.19
TPSA107.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethanone
CID 3749366
zinc;bis(1H-benzimidazol-2-ylmethanol);dinitrate;hydrate
CID 139071089
1H-benzimidazol-2-ylmethyl propanoate
CID 20738516
1H-benzimidazol-2-ylmethyl 2-sulfanylacetate
CID 168757870
(4-nitrophenyl) 1H-indole-2-carboxylate
CID 19897924
4-(1H-benzimidazol-2-ylmethoxy)benzamide
CID 142600756
2-(1H-benzimidazol-2-yl)acetate
CID 6955878
1H-benzimidazol-2-ylmethyl (2R)-2-hydroxy-2-phenylacetate
CID 54117678
1H-benzimidazol-2-ylmethyl N-(hydroxymethyl)carbamate;yttrium
CID 171659142
N'-(1H-benzimidazol-2-yl)-4-nitrobenzohydrazide
CID 66552728
(3-chlorophenyl)methyl (4-nitrophenyl) carbonate
CID 22075943
2-(benzimidazol-1-yl)ethyl (4-nitrophenyl) carbonate
CID 143009137

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-ylmethyl (4-nitrophenyl) carbonate?
The IUPAC name of 1H-benzimidazol-2-ylmethyl (4-nitrophenyl) carbonate (CID 130467582) is 1H-benzimidazol-2-ylmethyl (4-nitrophenyl) carbonate.
What is the SMILES notation for 1H-benzimidazol-2-ylmethyl (4-nitrophenyl) carbonate?
The canonical SMILES for 1H-benzimidazol-2-ylmethyl (4-nitrophenyl) carbonate is O=C(OCc1nc2ccccc2[nH]1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1H-benzimidazol-2-ylmethyl (4-nitrophenyl) carbonate?
The InChIKey is MCMBSEUGLISWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O5/c19-15(23-11-7-5-10(6-8-11)18(20)21)22-9-14-16-12-3-1-2-4-13(12)17-14/h1-8H,9H2,(H,16,17).
What are the key properties of 1H-benzimidazol-2-ylmethyl (4-nitrophenyl) carbonate?
1H-benzimidazol-2-ylmethyl (4-nitrophenyl) carbonate has a molecular weight of 313.27 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-ylmethyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 130467582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).