2,3-dichloro-N-hex-5-ynyl-5-nitrobenzamide

C13H12Cl2N2O3 — CID 106211244

IUPAC2,3-dichloro-N-hex-5-ynyl-5-nitrobenzamide
SMILESC#CCCCCNC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C13H12Cl2N2O3/c1-2-3-4-5-6-16-13(18)10-7-9(17(19)20)8-11(14)12(10)15/h1,7-8H,3-6H2,(H,16,18)
InChIKeyUWXSQINPZAGZEM-UHFFFAOYSA-N
MW315.16 g/mol
LogP3.43
Rot. Bonds6

About 2,3-dichloro-N-hex-5-ynyl-5-nitrobenzamide

2,3-dichloro-N-hex-5-ynyl-5-nitrobenzamide (PubChem CID 106211244) has the molecular formula C13H12Cl2N2O3 and a molecular weight of 315.16 g/mol. Its IUPAC name is 2,3-dichloro-N-hex-5-ynyl-5-nitrobenzamide.

Molecular Properties

Compound Name2,3-dichloro-N-hex-5-ynyl-5-nitrobenzamide
PubChem CID106211244
Molecular FormulaC13H12Cl2N2O3
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name2,3-dichloro-N-hex-5-ynyl-5-nitrobenzamide
SMILESC#CCCCCNC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C13H12Cl2N2O3/c1-2-3-4-5-6-16-13(18)10-7-9(17(19)20)8-11(14)12(10)15/h1,7-8H,3-6H2,(H,16,18)
InChIKeyUWXSQINPZAGZEM-UHFFFAOYSA-N
XLogP3.43
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 53.43
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

N-(3-aminopropyl)-2,3-dichloro-5-nitrobenzamide
CID 107188563
2,3-dichloro-N-(4-methylsulfanylbutyl)-5-nitrobenzamide
CID 107189461
3,4-dichloro-5-nitro-N-pent-4-ynylbenzamide
CID 103714368
2,3-dichloro-N-[3-(ethylamino)-3-oxopropyl]-5-nitrobenzamide
CID 107189376
2-chloro-N-(4-hydroxybutyl)-3,5-dinitrobenzamide
CID 86048453
4-[(2,3-dichloro-5-nitrobenzoyl)amino]-2-methylbutanoic acid
CID 107186494
3-bromo-N-hex-5-ynyl-5-nitrobenzamide
CID 113267943
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
3-chloro-N-hex-5-ynyl-4-nitrobenzamide
CID 103873331
2-chloro-N-hex-5-ynyl-5-hydroxybenzamide
CID 106209889
2-bromo-N-(4-cyanobutyl)-5-nitrobenzamide
CID 63284303
2,3-dichloro-N-(2-hydroxy-3-methylbutyl)-5-nitrobenzamide
CID 107189473

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-hex-5-ynyl-5-nitrobenzamide?
The IUPAC name of 2,3-dichloro-N-hex-5-ynyl-5-nitrobenzamide (CID 106211244) is 2,3-dichloro-N-hex-5-ynyl-5-nitrobenzamide.
What is the SMILES notation for 2,3-dichloro-N-hex-5-ynyl-5-nitrobenzamide?
The canonical SMILES for 2,3-dichloro-N-hex-5-ynyl-5-nitrobenzamide is C#CCCCCNC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-N-hex-5-ynyl-5-nitrobenzamide?
The InChIKey is UWXSQINPZAGZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O3/c1-2-3-4-5-6-16-13(18)10-7-9(17(19)20)8-11(14)12(10)15/h1,7-8H,3-6H2,(H,16,18).
What are the key properties of 2,3-dichloro-N-hex-5-ynyl-5-nitrobenzamide?
2,3-dichloro-N-hex-5-ynyl-5-nitrobenzamide has a molecular weight of 315.16 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-hex-5-ynyl-5-nitrobenzamide is sourced from PubChem (CID 106211244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).