3-chloro-N-[(2S)-3-hydroxybut-3-en-2-yl]benzamide

C11H12ClNO2 — CID 145361374

IUPAC3-chloro-N-[(2S)-3-hydroxybut-3-en-2-yl]benzamide
SMILESC=C(O)[C@H](C)NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C11H12ClNO2/c1-7(8(2)14)13-11(15)9-4-3-5-10(12)6-9/h3-7,14H,2H2,1H3,(H,13,15)/t7-/m0/s1
InChIKeySLGRTDHOLJYQRO-ZETCQYMHSA-N
MW225.67 g/mol
LogP2.53
Rot. Bonds3

About 3-chloro-N-[(2S)-3-hydroxybut-3-en-2-yl]benzamide

3-chloro-N-[(2S)-3-hydroxybut-3-en-2-yl]benzamide (PubChem CID 145361374) has the molecular formula C11H12ClNO2 and a molecular weight of 225.67 g/mol. Its IUPAC name is 3-chloro-N-[(2S)-3-hydroxybut-3-en-2-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(2S)-3-hydroxybut-3-en-2-yl]benzamide
PubChem CID145361374
Molecular FormulaC11H12ClNO2
Molecular Weight225.67 g/mol
Exact Mass225.06
IUPAC Name3-chloro-N-[(2S)-3-hydroxybut-3-en-2-yl]benzamide
SMILESC=C(O)[C@H](C)NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C11H12ClNO2/c1-7(8(2)14)13-11(15)9-4-3-5-10(12)6-9/h3-7,14H,2H2,1H3,(H,13,15)/t7-/m0/s1
InChIKeySLGRTDHOLJYQRO-ZETCQYMHSA-N
XLogP2.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.67
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(3-oxobutan-2-yl)benzamide
CID 64997142
N-(1-amino-1-oxopropan-2-yl)-3-chlorobenzamide
CID 54104367
3-chloro-N-propan-2-ylbenzamide
CID 669184
3-chloro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 7992872
3-chloro-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]benzamide
CID 40648027
(2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571628
N-(4-bromobutan-2-yl)-3-chlorobenzamide
CID 83179175
N-(4-amino-3-methyl-4-oxobutan-2-yl)-3-chlorobenzamide
CID 70989888
(2R)-2-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]propanoic acid
CID 54991487
3-chloro-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 808043
3-chloro-N'-[(2R)-2-chloropropanoyl]benzohydrazide
CID 25323385
N-(1-amino-3-methylbutan-2-yl)-3-chlorobenzamide
CID 65191606

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S)-3-hydroxybut-3-en-2-yl]benzamide?
The IUPAC name of 3-chloro-N-[(2S)-3-hydroxybut-3-en-2-yl]benzamide (CID 145361374) is 3-chloro-N-[(2S)-3-hydroxybut-3-en-2-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[(2S)-3-hydroxybut-3-en-2-yl]benzamide?
The canonical SMILES for 3-chloro-N-[(2S)-3-hydroxybut-3-en-2-yl]benzamide is C=C(O)[C@H](C)NC(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(2S)-3-hydroxybut-3-en-2-yl]benzamide?
The InChIKey is SLGRTDHOLJYQRO-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-7(8(2)14)13-11(15)9-4-3-5-10(12)6-9/h3-7,14H,2H2,1H3,(H,13,15)/t7-/m0/s1.
What are the key properties of 3-chloro-N-[(2S)-3-hydroxybut-3-en-2-yl]benzamide?
3-chloro-N-[(2S)-3-hydroxybut-3-en-2-yl]benzamide has a molecular weight of 225.67 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2S)-3-hydroxybut-3-en-2-yl]benzamide is sourced from PubChem (CID 145361374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).