4-nitro-N-[2-(propanoylamino)ethyl]benzamide

C12H15N3O4 — CID 4153316

IUPAC4-nitro-N-[2-(propanoylamino)ethyl]benzamide
SMILESCCC(=O)NCCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N3O4/c1-2-11(16)13-7-8-14-12(17)9-3-5-10(6-4-9)15(18)19/h3-6H,2,7-8H2,1H3,(H,13,16)(H,14,17)
InChIKeyZKFSKAOTVLESBH-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.85
Rot. Bonds6

About 4-nitro-N-[2-(propanoylamino)ethyl]benzamide

4-nitro-N-[2-(propanoylamino)ethyl]benzamide (PubChem CID 4153316) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 4-nitro-N-[2-(propanoylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[2-(propanoylamino)ethyl]benzamide
PubChem CID4153316
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name4-nitro-N-[2-(propanoylamino)ethyl]benzamide
SMILESCCC(=O)NCCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N3O4/c1-2-11(16)13-7-8-14-12(17)9-3-5-10(6-4-9)15(18)19/h3-6H,2,7-8H2,1H3,(H,13,16)(H,14,17)
InChIKeyZKFSKAOTVLESBH-UHFFFAOYSA-N
XLogP0.85
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-[2-(methanesulfonamido)ethyl]-4-nitrobenzamide
CID 40718557
N-(2-ethylsulfonylethyl)-4-nitrobenzamide
CID 51108652
N-[2-(ethylamino)-2-oxoethyl]-4-nitrobenzamide
CID 9224321
diethyl-[2-[(4-nitrobenzoyl)amino]ethyl]azanium chloride
CID 16571
4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9299693
N-[3-(diethylamino)propyl]-4-nitrobenzamide
CID 3278137
2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoic acid
CID 119224934
N-(2-cyanoethyl)-4-nitrobenzamide
CID 517993
CID 23358530
CID 23358530
N-(3-chloropropyl)-4-nitrobenzamide
CID 3421653
4-nitro-N-(3-silylpropyl)benzamide
CID 123594916
2-hydroxy-N-[2-[(4-nitrobenzoyl)amino]ethyl]benzamide
CID 60572009

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[2-(propanoylamino)ethyl]benzamide?
The IUPAC name of 4-nitro-N-[2-(propanoylamino)ethyl]benzamide (CID 4153316) is 4-nitro-N-[2-(propanoylamino)ethyl]benzamide.
What is the SMILES notation for 4-nitro-N-[2-(propanoylamino)ethyl]benzamide?
The canonical SMILES for 4-nitro-N-[2-(propanoylamino)ethyl]benzamide is CCC(=O)NCCNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[2-(propanoylamino)ethyl]benzamide?
The InChIKey is ZKFSKAOTVLESBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-2-11(16)13-7-8-14-12(17)9-3-5-10(6-4-9)15(18)19/h3-6H,2,7-8H2,1H3,(H,13,16)(H,14,17).
What are the key properties of 4-nitro-N-[2-(propanoylamino)ethyl]benzamide?
4-nitro-N-[2-(propanoylamino)ethyl]benzamide has a molecular weight of 265.27 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[2-(propanoylamino)ethyl]benzamide is sourced from PubChem (CID 4153316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).