N-(1-chloro-3-methylpentan-3-yl)-2,6-dihydroxybenzamide

C13H18ClNO3 — CID 106168770

IUPACN-(1-chloro-3-methylpentan-3-yl)-2,6-dihydroxybenzamide
SMILESCCC(C)(CCCl)NC(=O)c1c(O)cccc1O
InChIInChI=1S/C13H18ClNO3/c1-3-13(2,7-8-14)15-12(18)11-9(16)5-4-6-10(11)17/h4-6,16-17H,3,7-8H2,1-2H3,(H,15,18)
InChIKeyUTWPPNXVIVEKNO-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.63
Rot. Bonds5

About N-(1-chloro-3-methylpentan-3-yl)-2,6-dihydroxybenzamide

N-(1-chloro-3-methylpentan-3-yl)-2,6-dihydroxybenzamide (PubChem CID 106168770) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is N-(1-chloro-3-methylpentan-3-yl)-2,6-dihydroxybenzamide.

Molecular Properties

Compound NameN-(1-chloro-3-methylpentan-3-yl)-2,6-dihydroxybenzamide
PubChem CID106168770
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC NameN-(1-chloro-3-methylpentan-3-yl)-2,6-dihydroxybenzamide
SMILESCCC(C)(CCCl)NC(=O)c1c(O)cccc1O
InChIInChI=1S/C13H18ClNO3/c1-3-13(2,7-8-14)15-12(18)11-9(16)5-4-6-10(11)17/h4-6,16-17H,3,7-8H2,1-2H3,(H,15,18)
InChIKeyUTWPPNXVIVEKNO-UHFFFAOYSA-N
XLogP2.63
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methylpentan-3-yl)-2,6-dihydroxybenzamide?
The IUPAC name of N-(1-chloro-3-methylpentan-3-yl)-2,6-dihydroxybenzamide (CID 106168770) is N-(1-chloro-3-methylpentan-3-yl)-2,6-dihydroxybenzamide.
What is the SMILES notation for N-(1-chloro-3-methylpentan-3-yl)-2,6-dihydroxybenzamide?
The canonical SMILES for N-(1-chloro-3-methylpentan-3-yl)-2,6-dihydroxybenzamide is CCC(C)(CCCl)NC(=O)c1c(O)cccc1O.
What is the InChIKey of N-(1-chloro-3-methylpentan-3-yl)-2,6-dihydroxybenzamide?
The InChIKey is UTWPPNXVIVEKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-3-13(2,7-8-14)15-12(18)11-9(16)5-4-6-10(11)17/h4-6,16-17H,3,7-8H2,1-2H3,(H,15,18).
What are the key properties of N-(1-chloro-3-methylpentan-3-yl)-2,6-dihydroxybenzamide?
N-(1-chloro-3-methylpentan-3-yl)-2,6-dihydroxybenzamide has a molecular weight of 271.74 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methylpentan-3-yl)-2,6-dihydroxybenzamide is sourced from PubChem (CID 106168770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).