3-(5-chloro-2-oxo-3H-benzimidazol-1-yl)propyl carbamate

C11H12ClN3O3 — CID 3019462

IUPAC3-(5-chloro-2-oxo-3H-benzimidazol-1-yl)propyl carbamate
SMILESNC(=O)OCCCn1c(=O)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C11H12ClN3O3/c12-7-2-3-9-8(6-7)14-11(17)15(9)4-1-5-18-10(13)16/h2-3,6H,1,4-5H2,(H2,13,16)(H,14,17)
InChIKeyYTVJAXFMGJKLOV-UHFFFAOYSA-N
MW269.69 g/mol
LogP1.47
Rot. Bonds4

About 3-(5-chloro-2-oxo-3H-benzimidazol-1-yl)propyl carbamate

3-(5-chloro-2-oxo-3H-benzimidazol-1-yl)propyl carbamate (PubChem CID 3019462) has the molecular formula C11H12ClN3O3 and a molecular weight of 269.69 g/mol. Its IUPAC name is 3-(5-chloro-2-oxo-3H-benzimidazol-1-yl)propyl carbamate.

Molecular Properties

Compound Name3-(5-chloro-2-oxo-3H-benzimidazol-1-yl)propyl carbamate
PubChem CID3019462
Molecular FormulaC11H12ClN3O3
Molecular Weight269.69 g/mol
Exact Mass269.06
IUPAC Name3-(5-chloro-2-oxo-3H-benzimidazol-1-yl)propyl carbamate
SMILESNC(=O)OCCCn1c(=O)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C11H12ClN3O3/c12-7-2-3-9-8(6-7)14-11(17)15(9)4-1-5-18-10(13)16/h2-3,6H,1,4-5H2,(H2,13,16)(H,14,17)
InChIKeyYTVJAXFMGJKLOV-UHFFFAOYSA-N
XLogP1.47
TPSA90.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.69
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-oxo-3H-benzimidazol-1-yl)propyl carbamate?
The IUPAC name of 3-(5-chloro-2-oxo-3H-benzimidazol-1-yl)propyl carbamate (CID 3019462) is 3-(5-chloro-2-oxo-3H-benzimidazol-1-yl)propyl carbamate.
What is the SMILES notation for 3-(5-chloro-2-oxo-3H-benzimidazol-1-yl)propyl carbamate?
The canonical SMILES for 3-(5-chloro-2-oxo-3H-benzimidazol-1-yl)propyl carbamate is NC(=O)OCCCn1c(=O)[nH]c2cc(Cl)ccc21.
What is the InChIKey of 3-(5-chloro-2-oxo-3H-benzimidazol-1-yl)propyl carbamate?
The InChIKey is YTVJAXFMGJKLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O3/c12-7-2-3-9-8(6-7)14-11(17)15(9)4-1-5-18-10(13)16/h2-3,6H,1,4-5H2,(H2,13,16)(H,14,17).
What are the key properties of 3-(5-chloro-2-oxo-3H-benzimidazol-1-yl)propyl carbamate?
3-(5-chloro-2-oxo-3H-benzimidazol-1-yl)propyl carbamate has a molecular weight of 269.69 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-oxo-3H-benzimidazol-1-yl)propyl carbamate is sourced from PubChem (CID 3019462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).