5-chloro-N-(1-cyanobutan-2-yl)-2-hydroxybenzamide

C12H13ClN2O2 — CID 62647939

IUPAC5-chloro-N-(1-cyanobutan-2-yl)-2-hydroxybenzamide
SMILESCCC(CC#N)NC(=O)c1cc(Cl)ccc1O
InChIInChI=1S/C12H13ClN2O2/c1-2-9(5-6-14)15-12(17)10-7-8(13)3-4-11(10)16/h3-4,7,9,16H,2,5H2,1H3,(H,15,17)
InChIKeyUBDLLQBKBMBDDO-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.47
Rot. Bonds4

About 5-chloro-N-(1-cyanobutan-2-yl)-2-hydroxybenzamide

5-chloro-N-(1-cyanobutan-2-yl)-2-hydroxybenzamide (PubChem CID 62647939) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 5-chloro-N-(1-cyanobutan-2-yl)-2-hydroxybenzamide.

Molecular Properties

Compound Name5-chloro-N-(1-cyanobutan-2-yl)-2-hydroxybenzamide
PubChem CID62647939
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name5-chloro-N-(1-cyanobutan-2-yl)-2-hydroxybenzamide
SMILESCCC(CC#N)NC(=O)c1cc(Cl)ccc1O
InChIInChI=1S/C12H13ClN2O2/c1-2-9(5-6-14)15-12(17)10-7-8(13)3-4-11(10)16/h3-4,7,9,16H,2,5H2,1H3,(H,15,17)
InChIKeyUBDLLQBKBMBDDO-UHFFFAOYSA-N
XLogP2.47
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(1-cyanobutan-2-yl)-2-hydroxybenzamide?
The IUPAC name of 5-chloro-N-(1-cyanobutan-2-yl)-2-hydroxybenzamide (CID 62647939) is 5-chloro-N-(1-cyanobutan-2-yl)-2-hydroxybenzamide.
What is the SMILES notation for 5-chloro-N-(1-cyanobutan-2-yl)-2-hydroxybenzamide?
The canonical SMILES for 5-chloro-N-(1-cyanobutan-2-yl)-2-hydroxybenzamide is CCC(CC#N)NC(=O)c1cc(Cl)ccc1O.
What is the InChIKey of 5-chloro-N-(1-cyanobutan-2-yl)-2-hydroxybenzamide?
The InChIKey is UBDLLQBKBMBDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-2-9(5-6-14)15-12(17)10-7-8(13)3-4-11(10)16/h3-4,7,9,16H,2,5H2,1H3,(H,15,17).
What are the key properties of 5-chloro-N-(1-cyanobutan-2-yl)-2-hydroxybenzamide?
5-chloro-N-(1-cyanobutan-2-yl)-2-hydroxybenzamide has a molecular weight of 252.70 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(1-cyanobutan-2-yl)-2-hydroxybenzamide is sourced from PubChem (CID 62647939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).