N-[3-(dimethylamino)-3-oxopropyl]-3-nitrobenzamide

C12H15N3O4 — CID 134025655

IUPACN-[3-(dimethylamino)-3-oxopropyl]-3-nitrobenzamide
SMILESCN(C)C(=O)CCNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O4/c1-14(2)11(16)6-7-13-12(17)9-4-3-5-10(8-9)15(18)19/h3-5,8H,6-7H2,1-2H3,(H,13,17)
InChIKeyWPTLXNJRLSXCGC-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.80
Rot. Bonds5

About N-[3-(dimethylamino)-3-oxopropyl]-3-nitrobenzamide

N-[3-(dimethylamino)-3-oxopropyl]-3-nitrobenzamide (PubChem CID 134025655) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is N-[3-(dimethylamino)-3-oxopropyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)-3-oxopropyl]-3-nitrobenzamide
PubChem CID134025655
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC NameN-[3-(dimethylamino)-3-oxopropyl]-3-nitrobenzamide
SMILESCN(C)C(=O)CCNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O4/c1-14(2)11(16)6-7-13-12(17)9-4-3-5-10(8-9)15(18)19/h3-5,8H,6-7H2,1-2H3,(H,13,17)
InChIKeyWPTLXNJRLSXCGC-UHFFFAOYSA-N
XLogP0.80
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.80
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-5-nitrobenzoic acid
CID 119181427
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
N-(3-acetamidopropyl)-3-nitrobenzamide
CID 38449857
3-amino-N-[3-(dimethylamino)-3-oxopropyl]benzamide
CID 54937953
N-(4-methylpentyl)-3-nitrobenzamide
CID 3280020
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
2-methyl-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 80538103
(2S)-2-hydroxy-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 107834585
6-methyl-N-[2-[(3-nitrobenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 8990926
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 46760674
N-[4-[methyl-[(3-nitrophenyl)methyl]amino]-4-oxobutyl]benzamide
CID 46404872
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64994183

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-3-oxopropyl]-3-nitrobenzamide?
The IUPAC name of N-[3-(dimethylamino)-3-oxopropyl]-3-nitrobenzamide (CID 134025655) is N-[3-(dimethylamino)-3-oxopropyl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-(dimethylamino)-3-oxopropyl]-3-nitrobenzamide?
The canonical SMILES for N-[3-(dimethylamino)-3-oxopropyl]-3-nitrobenzamide is CN(C)C(=O)CCNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(dimethylamino)-3-oxopropyl]-3-nitrobenzamide?
The InChIKey is WPTLXNJRLSXCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-14(2)11(16)6-7-13-12(17)9-4-3-5-10(8-9)15(18)19/h3-5,8H,6-7H2,1-2H3,(H,13,17).
What are the key properties of N-[3-(dimethylamino)-3-oxopropyl]-3-nitrobenzamide?
N-[3-(dimethylamino)-3-oxopropyl]-3-nitrobenzamide has a molecular weight of 265.27 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)-3-oxopropyl]-3-nitrobenzamide is sourced from PubChem (CID 134025655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).