3-chloro-N-hex-5-ynyl-4-nitrobenzamide

C13H13ClN2O3 — CID 103873331

IUPAC3-chloro-N-hex-5-ynyl-4-nitrobenzamide
SMILESC#CCCCCNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H13ClN2O3/c1-2-3-4-5-8-15-13(17)10-6-7-12(16(18)19)11(14)9-10/h1,6-7,9H,3-5,8H2,(H,15,17)
InChIKeyXFPXSXCCXLWIOM-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.78
Rot. Bonds6

About 3-chloro-N-hex-5-ynyl-4-nitrobenzamide

3-chloro-N-hex-5-ynyl-4-nitrobenzamide (PubChem CID 103873331) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 3-chloro-N-hex-5-ynyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-hex-5-ynyl-4-nitrobenzamide
PubChem CID103873331
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name3-chloro-N-hex-5-ynyl-4-nitrobenzamide
SMILESC#CCCCCNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H13ClN2O3/c1-2-3-4-5-8-15-13(17)10-6-7-12(16(18)19)11(14)9-10/h1,6-7,9H,3-5,8H2,(H,15,17)
InChIKeyXFPXSXCCXLWIOM-UHFFFAOYSA-N
XLogP2.78
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-hexyl-4-nitrobenzamide
CID 82781291
3-chloro-4-nitro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 104864823
N-hex-5-ynyl-3-methoxy-4-nitrobenzamide
CID 103757993
3-chloro-N-(5-methylhexyl)-4-nitrobenzamide
CID 82781662
3-fluoro-4-nitro-N-pent-4-ynylbenzamide
CID 103708940
3,4-dichloro-5-nitro-N-pent-4-ynylbenzamide
CID 103714368
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide
CID 82781778
3-chloro-4-nitro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide
CID 86796144
3-chloro-4-iodo-N-pent-4-ynylbenzamide
CID 103737066
3-chloro-N-(cyanomethyl)-4-nitrobenzamide
CID 82780665
2-[(3-chloro-4-nitrobenzoyl)amino]ethyl carbamate
CID 83210859

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-hex-5-ynyl-4-nitrobenzamide?
The IUPAC name of 3-chloro-N-hex-5-ynyl-4-nitrobenzamide (CID 103873331) is 3-chloro-N-hex-5-ynyl-4-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-hex-5-ynyl-4-nitrobenzamide?
The canonical SMILES for 3-chloro-N-hex-5-ynyl-4-nitrobenzamide is C#CCCCCNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-N-hex-5-ynyl-4-nitrobenzamide?
The InChIKey is XFPXSXCCXLWIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-2-3-4-5-8-15-13(17)10-6-7-12(16(18)19)11(14)9-10/h1,6-7,9H,3-5,8H2,(H,15,17).
What are the key properties of 3-chloro-N-hex-5-ynyl-4-nitrobenzamide?
3-chloro-N-hex-5-ynyl-4-nitrobenzamide has a molecular weight of 280.71 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-hex-5-ynyl-4-nitrobenzamide is sourced from PubChem (CID 103873331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).