4-amino-N-(1-amino-1-oxopropan-2-yl)-3-nitrobenzamide

C10H12N4O4 — CID 60698727

IUPAC4-amino-N-(1-amino-1-oxopropan-2-yl)-3-nitrobenzamide
SMILESCC(NC(=O)c1ccc(N)c([N+](=O)[O-])c1)C(N)=O
InChIInChI=1S/C10H12N4O4/c1-5(9(12)15)13-10(16)6-2-3-7(11)8(4-6)14(17)18/h2-5H,11H2,1H3,(H2,12,15)(H,13,16)
InChIKeyUXINUJJBQXJTDP-UHFFFAOYSA-N
MW252.23 g/mol
LogP-0.22
Rot. Bonds4

About 4-amino-N-(1-amino-1-oxopropan-2-yl)-3-nitrobenzamide

4-amino-N-(1-amino-1-oxopropan-2-yl)-3-nitrobenzamide (PubChem CID 60698727) has the molecular formula C10H12N4O4 and a molecular weight of 252.23 g/mol. Its IUPAC name is 4-amino-N-(1-amino-1-oxopropan-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-(1-amino-1-oxopropan-2-yl)-3-nitrobenzamide
PubChem CID60698727
Molecular FormulaC10H12N4O4
Molecular Weight252.23 g/mol
Exact Mass252.09
IUPAC Name4-amino-N-(1-amino-1-oxopropan-2-yl)-3-nitrobenzamide
SMILESCC(NC(=O)c1ccc(N)c([N+](=O)[O-])c1)C(N)=O
InChIInChI=1S/C10H12N4O4/c1-5(9(12)15)13-10(16)6-2-3-7(11)8(4-6)14(17)18/h2-5H,11H2,1H3,(H2,12,15)(H,13,16)
InChIKeyUXINUJJBQXJTDP-UHFFFAOYSA-N
XLogP-0.22
TPSA141.35 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 ≤ 5-0.22
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

4-amino-N-(5-methylhexan-2-yl)-3-nitrobenzamide
CID 60715123
4-amino-N-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 62154951
N-(1-amino-1-oxopropan-2-yl)-3-(methylamino)-4-nitrobenzamide
CID 62681035
N-(1-amino-1-oxopropan-2-yl)-3-nitro-4-(propylamino)benzamide
CID 62169726
4-amino-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitrobenzamide
CID 61355560
4-amino-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-nitrobenzamide
CID 27797309
3-amino-N-(1-amino-1-oxopropan-2-yl)-4-chlorobenzamide
CID 43545232
4-amino-3-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 115649252
4-amino-3-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 78966204
4-amino-3-nitro-N-(4-propan-2-yloxyphenyl)benzamide
CID 60516646
bis(4-amino-3-nitrophenyl)methanone;dihydrochloride
CID 143823291
(2S)-2-[[2-[(4-amino-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694578

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1-amino-1-oxopropan-2-yl)-3-nitrobenzamide?
The IUPAC name of 4-amino-N-(1-amino-1-oxopropan-2-yl)-3-nitrobenzamide (CID 60698727) is 4-amino-N-(1-amino-1-oxopropan-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-(1-amino-1-oxopropan-2-yl)-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-(1-amino-1-oxopropan-2-yl)-3-nitrobenzamide is CC(NC(=O)c1ccc(N)c([N+](=O)[O-])c1)C(N)=O.
What is the InChIKey of 4-amino-N-(1-amino-1-oxopropan-2-yl)-3-nitrobenzamide?
The InChIKey is UXINUJJBQXJTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4/c1-5(9(12)15)13-10(16)6-2-3-7(11)8(4-6)14(17)18/h2-5H,11H2,1H3,(H2,12,15)(H,13,16).
What are the key properties of 4-amino-N-(1-amino-1-oxopropan-2-yl)-3-nitrobenzamide?
4-amino-N-(1-amino-1-oxopropan-2-yl)-3-nitrobenzamide has a molecular weight of 252.23 g/mol, XLogP of -0.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1-amino-1-oxopropan-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 60698727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).