3-nitro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]benzamide

C13H13N3O4 — CID 47106862

IUPAC3-nitro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]benzamide
SMILESC#CCNC(=O)C(C)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O4/c1-3-7-14-12(17)9(2)15-13(18)10-5-4-6-11(8-10)16(19)20/h1,4-6,8-9H,7H2,2H3,(H,14,17)(H,15,18)
InChIKeyLVVYQHDALDOUGA-UHFFFAOYSA-N
MW275.26 g/mol
LogP0.46
Rot. Bonds5

About 3-nitro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]benzamide

3-nitro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]benzamide (PubChem CID 47106862) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 3-nitro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]benzamide
PubChem CID47106862
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name3-nitro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]benzamide
SMILESC#CCNC(=O)C(C)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O4/c1-3-7-14-12(17)9(2)15-13(18)10-5-4-6-11(8-10)16(19)20/h1,4-6,8-9H,7H2,2H3,(H,14,17)(H,15,18)
InChIKeyLVVYQHDALDOUGA-UHFFFAOYSA-N
XLogP0.46
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.46
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

N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119382495
N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 41143393
4-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid
CID 119187960
N-[1-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 119525599
2-[(3-nitrophenyl)methylamino]-N-prop-2-ynylpropanamide
CID 55070949
3-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid
CID 119211447
N-[1-[2-(3-chlorophenyl)ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 78792128
N-[1-[2-(4-methylphenyl)sulfanylethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 78811232
N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9255540
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9269013
N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 34830425

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]benzamide?
The IUPAC name of 3-nitro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]benzamide (CID 47106862) is 3-nitro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]benzamide.
What is the SMILES notation for 3-nitro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]benzamide?
The canonical SMILES for 3-nitro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]benzamide is C#CCNC(=O)C(C)NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]benzamide?
The InChIKey is LVVYQHDALDOUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-3-7-14-12(17)9(2)15-13(18)10-5-4-6-11(8-10)16(19)20/h1,4-6,8-9H,7H2,2H3,(H,14,17)(H,15,18).
What are the key properties of 3-nitro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]benzamide?
3-nitro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]benzamide has a molecular weight of 275.26 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]benzamide is sourced from PubChem (CID 47106862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).