3-chloro-4-nitro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide

C12H10ClN3O4 — CID 86796144

IUPAC3-chloro-4-nitro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide
SMILESC#CCNC(=O)CNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C12H10ClN3O4/c1-2-5-14-11(17)7-15-12(18)8-3-4-10(16(19)20)9(13)6-8/h1,3-4,6H,5,7H2,(H,14,17)(H,15,18)
InChIKeyYBVHMLMBQCOFTA-UHFFFAOYSA-N
MW295.68 g/mol
LogP0.73
Rot. Bonds5

About 3-chloro-4-nitro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide

3-chloro-4-nitro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide (PubChem CID 86796144) has the molecular formula C12H10ClN3O4 and a molecular weight of 295.68 g/mol. Its IUPAC name is 3-chloro-4-nitro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-nitro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide
PubChem CID86796144
Molecular FormulaC12H10ClN3O4
Molecular Weight295.68 g/mol
Exact Mass295.04
IUPAC Name3-chloro-4-nitro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide
SMILESC#CCNC(=O)CNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C12H10ClN3O4/c1-2-5-14-11(17)7-15-12(18)8-3-4-10(16(19)20)9(13)6-8/h1,3-4,6H,5,7H2,(H,14,17)(H,15,18)
InChIKeyYBVHMLMBQCOFTA-UHFFFAOYSA-N
XLogP0.73
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.68
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-hex-5-ynyl-4-nitrobenzamide
CID 103873331
3-chloro-N-(cyanomethyl)-4-nitrobenzamide
CID 82780665
3-chloro-4-nitro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 104864823
N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide
CID 82781778
N-methyl-3-nitro-4-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]benzamide
CID 49430481
3-chloro-N-hexyl-4-nitrobenzamide
CID 82781291
3-chloro-4-nitro-N-(2-piperidin-1-ylethyl)benzamide
CID 82778500
3-chloro-N-[(1-hydroxycyclobutyl)methyl]-4-nitrobenzamide
CID 115870258
N-(2-butoxyethyl)-3-chloro-4-nitrobenzamide
CID 82780869
4-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide
CID 18110113
3-chloro-N-(2,3-dihydroxypropyl)-4-nitrobenzamide
CID 82780881
3-chloro-N-[(1-methylcyclobutyl)methyl]-4-nitrobenzamide
CID 103873304

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-nitro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide?
The IUPAC name of 3-chloro-4-nitro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide (CID 86796144) is 3-chloro-4-nitro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide.
What is the SMILES notation for 3-chloro-4-nitro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide?
The canonical SMILES for 3-chloro-4-nitro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide is C#CCNC(=O)CNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-4-nitro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide?
The InChIKey is YBVHMLMBQCOFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O4/c1-2-5-14-11(17)7-15-12(18)8-3-4-10(16(19)20)9(13)6-8/h1,3-4,6H,5,7H2,(H,14,17)(H,15,18).
What are the key properties of 3-chloro-4-nitro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide?
3-chloro-4-nitro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide has a molecular weight of 295.68 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-nitro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide is sourced from PubChem (CID 86796144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).