2,4-dichloro-N-pent-4-ynylbenzamide

C12H11Cl2NO — CID 103709106

IUPAC2,4-dichloro-N-pent-4-ynylbenzamide
SMILESC#CCCCNC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H11Cl2NO/c1-2-3-4-7-15-12(16)10-6-5-9(13)8-11(10)14/h1,5-6,8H,3-4,7H2,(H,15,16)
InChIKeyFYYVAJPCSANKSE-UHFFFAOYSA-N
MW256.13 g/mol
LogP3.14
Rot. Bonds4

About 2,4-dichloro-N-pent-4-ynylbenzamide

2,4-dichloro-N-pent-4-ynylbenzamide (PubChem CID 103709106) has the molecular formula C12H11Cl2NO and a molecular weight of 256.13 g/mol. Its IUPAC name is 2,4-dichloro-N-pent-4-ynylbenzamide.

Molecular Properties

Compound Name2,4-dichloro-N-pent-4-ynylbenzamide
PubChem CID103709106
Molecular FormulaC12H11Cl2NO
Molecular Weight256.13 g/mol
Exact Mass255.02
IUPAC Name2,4-dichloro-N-pent-4-ynylbenzamide
SMILESC#CCCCNC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H11Cl2NO/c1-2-3-4-7-15-12(16)10-6-5-9(13)8-11(10)14/h1,5-6,8H,3-4,7H2,(H,15,16)
InChIKeyFYYVAJPCSANKSE-UHFFFAOYSA-N
XLogP3.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.13
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-chloro-N-hex-5-ynylbenzamide
CID 106208110
2,4-dichloro-N-[2-[(2-chlorobenzoyl)amino]ethyl]benzamide
CID 46433349
2,4-dichloro-N-nonylbenzamide
CID 3596264
2,4-dichloro-N-(4-methylpentyl)benzamide
CID 3288141
2-chloro-N-hex-5-ynyl-5-hydroxybenzamide
CID 106209889
2-chloro-3-fluoro-N-pent-4-ynylbenzamide
CID 103708843
2-chloro-N-pent-4-ynylfuran-3-carboxamide
CID 106812151
2,4-dichloro-N-(5-chloro-4-methylpentyl)benzamide
CID 106157104
2,4-dichloro-N-[2-[(2-cyanoacetyl)amino]ethyl]benzamide
CID 108570422
5-fluoro-2-methyl-N-pent-4-ynylbenzamide
CID 103708979
2,4-dichloro-N-[2-(ethylamino)ethyl]benzamide;hydrochloride
CID 119509137
2-chloro-3-fluoro-N-hex-5-ynylbenzamide
CID 103757958

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-pent-4-ynylbenzamide?
The IUPAC name of 2,4-dichloro-N-pent-4-ynylbenzamide (CID 103709106) is 2,4-dichloro-N-pent-4-ynylbenzamide.
What is the SMILES notation for 2,4-dichloro-N-pent-4-ynylbenzamide?
The canonical SMILES for 2,4-dichloro-N-pent-4-ynylbenzamide is C#CCCCNC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-pent-4-ynylbenzamide?
The InChIKey is FYYVAJPCSANKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO/c1-2-3-4-7-15-12(16)10-6-5-9(13)8-11(10)14/h1,5-6,8H,3-4,7H2,(H,15,16).
What are the key properties of 2,4-dichloro-N-pent-4-ynylbenzamide?
2,4-dichloro-N-pent-4-ynylbenzamide has a molecular weight of 256.13 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-pent-4-ynylbenzamide is sourced from PubChem (CID 103709106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).