2-chloro-N-(1-cyano-2-methylpropyl)-5-hydroxybenzamide

C12H13ClN2O2 — CID 106501016

IUPAC2-chloro-N-(1-cyano-2-methylpropyl)-5-hydroxybenzamide
SMILESCC(C)C(C#N)NC(=O)c1cc(O)ccc1Cl
InChIInChI=1S/C12H13ClN2O2/c1-7(2)11(6-14)15-12(17)9-5-8(16)3-4-10(9)13/h3-5,7,11,16H,1-2H3,(H,15,17)
InChIKeyXUNGUJOOWNHEHZ-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.32
Rot. Bonds3

About 2-chloro-N-(1-cyano-2-methylpropyl)-5-hydroxybenzamide

2-chloro-N-(1-cyano-2-methylpropyl)-5-hydroxybenzamide (PubChem CID 106501016) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 2-chloro-N-(1-cyano-2-methylpropyl)-5-hydroxybenzamide.

Molecular Properties

Compound Name2-chloro-N-(1-cyano-2-methylpropyl)-5-hydroxybenzamide
PubChem CID106501016
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name2-chloro-N-(1-cyano-2-methylpropyl)-5-hydroxybenzamide
SMILESCC(C)C(C#N)NC(=O)c1cc(O)ccc1Cl
InChIInChI=1S/C12H13ClN2O2/c1-7(2)11(6-14)15-12(17)9-5-8(16)3-4-10(9)13/h3-5,7,11,16H,1-2H3,(H,15,17)
InChIKeyXUNGUJOOWNHEHZ-UHFFFAOYSA-N
XLogP2.32
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dichloro-N-(1-cyano-2-methylpropyl)benzamide
CID 63928748
5-chloro-N-(1-cyano-2-methylpropyl)-2-methylbenzamide
CID 113329999
N-(1-bromopropan-2-yl)-2-chloro-5-hydroxybenzamide
CID 106503155
(2R)-2-[(2-chloro-5-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 106500408
4-bromo-3-chloro-N-(1-cyano-2-methylpropyl)benzamide
CID 81003026
2,5-dichloro-N-(1-cyanoethyl)benzamide
CID 61121833
2-chloro-N-[1-(2-chlorophenyl)ethyl]-5-hydroxybenzamide
CID 106501562
2-chloro-5-hydroxy-N',N'-dimethylbenzohydrazide
CID 106502069
2-chloro-N-[(1S)-1-cyanoethyl]-5-fluorobenzamide
CID 126769274
5-chloro-N-(1-cyano-2-methylpropyl)thiophene-2-carboxamide
CID 63941006
2-chloro-N-[1-(5-chlorothiophen-2-yl)ethyl]-5-hydroxybenzamide
CID 106501533
2-chloro-5-hydroxy-N-[1-(5-methylthiophen-2-yl)ethyl]benzamide
CID 106501543

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-cyano-2-methylpropyl)-5-hydroxybenzamide?
The IUPAC name of 2-chloro-N-(1-cyano-2-methylpropyl)-5-hydroxybenzamide (CID 106501016) is 2-chloro-N-(1-cyano-2-methylpropyl)-5-hydroxybenzamide.
What is the SMILES notation for 2-chloro-N-(1-cyano-2-methylpropyl)-5-hydroxybenzamide?
The canonical SMILES for 2-chloro-N-(1-cyano-2-methylpropyl)-5-hydroxybenzamide is CC(C)C(C#N)NC(=O)c1cc(O)ccc1Cl.
What is the InChIKey of 2-chloro-N-(1-cyano-2-methylpropyl)-5-hydroxybenzamide?
The InChIKey is XUNGUJOOWNHEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-7(2)11(6-14)15-12(17)9-5-8(16)3-4-10(9)13/h3-5,7,11,16H,1-2H3,(H,15,17).
What are the key properties of 2-chloro-N-(1-cyano-2-methylpropyl)-5-hydroxybenzamide?
2-chloro-N-(1-cyano-2-methylpropyl)-5-hydroxybenzamide has a molecular weight of 252.70 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-cyano-2-methylpropyl)-5-hydroxybenzamide is sourced from PubChem (CID 106501016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).