3-amino-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide

C10H12N4O4 — CID 113333559

IUPAC3-amino-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide
SMILESCNC(=O)CNC(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H12N4O4/c1-12-8(15)5-13-10(16)6-3-2-4-7(11)9(6)14(17)18/h2-4H,5,11H2,1H3,(H,12,15)(H,13,16)
InChIKeyOAJHRCSVKZCSOG-UHFFFAOYSA-N
MW252.23 g/mol
LogP-0.35
Rot. Bonds4

About 3-amino-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide

3-amino-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide (PubChem CID 113333559) has the molecular formula C10H12N4O4 and a molecular weight of 252.23 g/mol. Its IUPAC name is 3-amino-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide.

Molecular Properties

Compound Name3-amino-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide
PubChem CID113333559
Molecular FormulaC10H12N4O4
Molecular Weight252.23 g/mol
Exact Mass252.09
IUPAC Name3-amino-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide
SMILESCNC(=O)CNC(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H12N4O4/c1-12-8(15)5-13-10(16)6-3-2-4-7(11)9(6)14(17)18/h2-4H,5,11H2,1H3,(H,12,15)(H,13,16)
InChIKeyOAJHRCSVKZCSOG-UHFFFAOYSA-N
XLogP-0.35
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-(methylamino)-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide
CID 115548497
3-amino-2-methyl-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 43310303
3-amino-N-[2-(2-methoxyethoxy)ethyl]-2-nitrobenzamide
CID 115548691
3-amino-N-[2-(carbamoylamino)ethyl]-2-nitrobenzamide
CID 83115159
3-amino-N',N'-dimethyl-2-nitrobenzohydrazide
CID 83023174
3-amino-N-(2,2-difluoroethyl)-2-nitrobenzamide
CID 113333576
3-amino-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 104765683
3-amino-N-[(1-methylcyclopentyl)methyl]-2-nitrobenzamide
CID 115549077
3-amino-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide
CID 115548618
3-amino-N-(3-ethoxypropyl)-2-nitrobenzamide
CID 115548367
N-[2-(ethylamino)-2-oxoethyl]-3-methyl-2-nitrobenzamide
CID 18145617
3-amino-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 115548201

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide?
The IUPAC name of 3-amino-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide (CID 113333559) is 3-amino-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide.
What is the SMILES notation for 3-amino-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide?
The canonical SMILES for 3-amino-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide is CNC(=O)CNC(=O)c1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide?
The InChIKey is OAJHRCSVKZCSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4/c1-12-8(15)5-13-10(16)6-3-2-4-7(11)9(6)14(17)18/h2-4H,5,11H2,1H3,(H,12,15)(H,13,16).
What are the key properties of 3-amino-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide?
3-amino-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide has a molecular weight of 252.23 g/mol, XLogP of -0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide is sourced from PubChem (CID 113333559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).