2-(4-chloro-1,2-dihydroxybutyl)benzamide

C11H14ClNO3 — CID 171894927

IUPAC2-(4-chloro-1,2-dihydroxybutyl)benzamide
SMILESNC(=O)c1ccccc1C(O)C(O)CCCl
InChIInChI=1S/C11H14ClNO3/c12-6-5-9(14)10(15)7-3-1-2-4-8(7)11(13)16/h1-4,9-10,14-15H,5-6H2,(H2,13,16)
InChIKeyJQMPDVRVWBMYEO-UHFFFAOYSA-N
MW243.69 g/mol
LogP0.81
Rot. Bonds5

About 2-(4-chloro-1,2-dihydroxybutyl)benzamide

2-(4-chloro-1,2-dihydroxybutyl)benzamide (PubChem CID 171894927) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is 2-(4-chloro-1,2-dihydroxybutyl)benzamide.

Molecular Properties

Compound Name2-(4-chloro-1,2-dihydroxybutyl)benzamide
PubChem CID171894927
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Name2-(4-chloro-1,2-dihydroxybutyl)benzamide
SMILESNC(=O)c1ccccc1C(O)C(O)CCCl
InChIInChI=1S/C11H14ClNO3/c12-6-5-9(14)10(15)7-3-1-2-4-8(7)11(13)16/h1-4,9-10,14-15H,5-6H2,(H2,13,16)
InChIKeyJQMPDVRVWBMYEO-UHFFFAOYSA-N
XLogP0.81
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-1,2-dihydroxybutyl)benzamide
CID 171882384
2-(4-chloro-1,2-dihydroxybutyl)-5-methoxybenzamide
CID 171894472
2-(3-amino-1,2-dihydroxy-3-oxopropyl)benzamide
CID 171869290
2-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881130
4-chloro-1-naphthalen-1-ylbutane-1,2-diol
CID 171893987
1-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone
CID 171874044
2-[2-(4-chloro-1,2-dihydroxybutyl)phenoxy]acetohydrazide
CID 171894702
4-chloro-1-[2-(2-hydroxyethyl)phenyl]butane-1,2-diol
CID 171893748
methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)benzoate
CID 171874404
2-[(1R)-1-hydroxy-2-phenylethyl]benzamide
CID 91365302
benzene-1,2-dicarboxamide;hydrazine
CID 158131121
CID 67588186
CID 67588186

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,2-dihydroxybutyl)benzamide?
The IUPAC name of 2-(4-chloro-1,2-dihydroxybutyl)benzamide (CID 171894927) is 2-(4-chloro-1,2-dihydroxybutyl)benzamide.
What is the SMILES notation for 2-(4-chloro-1,2-dihydroxybutyl)benzamide?
The canonical SMILES for 2-(4-chloro-1,2-dihydroxybutyl)benzamide is NC(=O)c1ccccc1C(O)C(O)CCCl.
What is the InChIKey of 2-(4-chloro-1,2-dihydroxybutyl)benzamide?
The InChIKey is JQMPDVRVWBMYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c12-6-5-9(14)10(15)7-3-1-2-4-8(7)11(13)16/h1-4,9-10,14-15H,5-6H2,(H2,13,16).
What are the key properties of 2-(4-chloro-1,2-dihydroxybutyl)benzamide?
2-(4-chloro-1,2-dihydroxybutyl)benzamide has a molecular weight of 243.69 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,2-dihydroxybutyl)benzamide is sourced from PubChem (CID 171894927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).