1H-benzimidazol-2-yl butyl carbonate

C12H14N2O3 — CID 174919281

IUPAC1H-benzimidazol-2-yl butyl carbonate
SMILESCCCCOC(=O)Oc1nc2ccccc2[nH]1
InChIInChI=1S/C12H14N2O3/c1-2-3-8-16-12(15)17-11-13-9-6-4-5-7-10(9)14-11/h4-7H,2-3,8H2,1H3,(H,13,14)
InChIKeyBHALNCNTBWOKRT-UHFFFAOYSA-N
MW234.26 g/mol
LogP2.88
Rot. Bonds4

About 1H-benzimidazol-2-yl butyl carbonate

1H-benzimidazol-2-yl butyl carbonate (PubChem CID 174919281) has the molecular formula C12H14N2O3 and a molecular weight of 234.26 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl butyl carbonate.

Molecular Properties

Compound Name1H-benzimidazol-2-yl butyl carbonate
PubChem CID174919281
Molecular FormulaC12H14N2O3
Molecular Weight234.26 g/mol
Exact Mass234.10
IUPAC Name1H-benzimidazol-2-yl butyl carbonate
SMILESCCCCOC(=O)Oc1nc2ccccc2[nH]1
InChIInChI=1S/C12H14N2O3/c1-2-3-8-16-12(15)17-11-13-9-6-4-5-7-10(9)14-11/h4-7H,2-3,8H2,1H3,(H,13,14)
InChIKeyBHALNCNTBWOKRT-UHFFFAOYSA-N
XLogP2.88
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1H-benzimidazol-2-yl N-aminocarbamate
CID 174816484
hexadecyl N-(1H-benzimidazol-2-yl)carbamate
CID 140968781
butyl 2-(1H-benzimidazol-2-ylcarbamoylamino)acetate
CID 21405106
1-(1H-benzimidazol-2-yloxy)octane-4,4-disulfonic acid
CID 87777134
2-(1H-benzimidazol-2-yloxy)-1H-benzimidazole
CID 21195904
butyl 1H-indole-2-carboxylate
CID 54052397
3-(1H-benzimidazol-2-yloxy)-N,N-diethylpropan-1-amine
CID 154216054
butyl (2-decylphenyl) carbonate
CID 67182932
2-(pentoxymethyl)-1H-benzimidazole
CID 139950764
N-[1-(1H-benzimidazol-2-yl)pentyl]acetamide
CID 4652021
(4-aminophenyl) decyl carbonate
CID 139745082
N-(1H-benzimidazol-2-yl)undecanamide
CID 5093764

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl butyl carbonate?
The IUPAC name of 1H-benzimidazol-2-yl butyl carbonate (CID 174919281) is 1H-benzimidazol-2-yl butyl carbonate.
What is the SMILES notation for 1H-benzimidazol-2-yl butyl carbonate?
The canonical SMILES for 1H-benzimidazol-2-yl butyl carbonate is CCCCOC(=O)Oc1nc2ccccc2[nH]1.
What is the InChIKey of 1H-benzimidazol-2-yl butyl carbonate?
The InChIKey is BHALNCNTBWOKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-2-3-8-16-12(15)17-11-13-9-6-4-5-7-10(9)14-11/h4-7H,2-3,8H2,1H3,(H,13,14).
What are the key properties of 1H-benzimidazol-2-yl butyl carbonate?
1H-benzimidazol-2-yl butyl carbonate has a molecular weight of 234.26 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-yl butyl carbonate is sourced from PubChem (CID 174919281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).