N-but-3-yn-2-yl-3-chloro-5-methylbenzamide

C12H12ClNO — CID 114389858

IUPACN-but-3-yn-2-yl-3-chloro-5-methylbenzamide
SMILESC#CC(C)NC(=O)c1cc(C)cc(Cl)c1
InChIInChI=1S/C12H12ClNO/c1-4-9(3)14-12(15)10-5-8(2)6-11(13)7-10/h1,5-7,9H,2-3H3,(H,14,15)
InChIKeyBRZUAYCGDCSSTD-UHFFFAOYSA-N
MW221.69 g/mol
LogP2.40
Rot. Bonds2

About N-but-3-yn-2-yl-3-chloro-5-methylbenzamide

N-but-3-yn-2-yl-3-chloro-5-methylbenzamide (PubChem CID 114389858) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is N-but-3-yn-2-yl-3-chloro-5-methylbenzamide.

Molecular Properties

Compound NameN-but-3-yn-2-yl-3-chloro-5-methylbenzamide
PubChem CID114389858
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC NameN-but-3-yn-2-yl-3-chloro-5-methylbenzamide
SMILESC#CC(C)NC(=O)c1cc(C)cc(Cl)c1
InChIInChI=1S/C12H12ClNO/c1-4-9(3)14-12(15)10-5-8(2)6-11(13)7-10/h1,5-7,9H,2-3H3,(H,14,15)
InChIKeyBRZUAYCGDCSSTD-UHFFFAOYSA-N
XLogP2.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(1-cyanoethyl)-5-methylbenzamide
CID 81007451
(2S)-2-[(3-chloro-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 81323454
N-but-3-yn-2-yl-5-methylpyridine-3-carboxamide
CID 114390011
4-[(3-chloro-5-methylbenzoyl)amino]pentanoic acid
CID 81323373
3-chloro-N-(1-chloro-4-methylpentan-3-yl)-5-methylbenzamide
CID 106355004
3-chloro-N-(2-chloropropyl)-5-methylbenzamide
CID 114296400
N-but-3-yn-2-yl-5-methylfuran-3-carboxamide
CID 114822800
3-chloro-N-(1-chlorobutan-2-yl)-5-methylbenzamide
CID 114294418
N-but-3-ynyl-3-chloro-5-methylbenzamide
CID 81002293
N-but-3-yn-2-yl-4-chloro-2-fluorobenzamide
CID 114390061
3-chloro-N-(3-hydroxybutyl)-5-methylbenzamide
CID 81002624
3-chloro-N-[cyano(cyclohexyl)methyl]-5-methylbenzamide
CID 81001939

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-3-chloro-5-methylbenzamide?
The IUPAC name of N-but-3-yn-2-yl-3-chloro-5-methylbenzamide (CID 114389858) is N-but-3-yn-2-yl-3-chloro-5-methylbenzamide.
What is the SMILES notation for N-but-3-yn-2-yl-3-chloro-5-methylbenzamide?
The canonical SMILES for N-but-3-yn-2-yl-3-chloro-5-methylbenzamide is C#CC(C)NC(=O)c1cc(C)cc(Cl)c1.
What is the InChIKey of N-but-3-yn-2-yl-3-chloro-5-methylbenzamide?
The InChIKey is BRZUAYCGDCSSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c1-4-9(3)14-12(15)10-5-8(2)6-11(13)7-10/h1,5-7,9H,2-3H3,(H,14,15).
What are the key properties of N-but-3-yn-2-yl-3-chloro-5-methylbenzamide?
N-but-3-yn-2-yl-3-chloro-5-methylbenzamide has a molecular weight of 221.69 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-3-chloro-5-methylbenzamide is sourced from PubChem (CID 114389858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).