N-(1-amino-1-oxopropan-2-yl)-2-(methylamino)-5-nitrobenzamide

C11H14N4O4 — CID 60698893

IUPACN-(1-amino-1-oxopropan-2-yl)-2-(methylamino)-5-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NC(C)C(N)=O
InChIInChI=1S/C11H14N4O4/c1-6(10(12)16)14-11(17)8-5-7(15(18)19)3-4-9(8)13-2/h3-6,13H,1-2H3,(H2,12,16)(H,14,17)
InChIKeySXTFMKMTNNQEDO-UHFFFAOYSA-N
MW266.26 g/mol
LogP0.24
Rot. Bonds5

About N-(1-amino-1-oxopropan-2-yl)-2-(methylamino)-5-nitrobenzamide

N-(1-amino-1-oxopropan-2-yl)-2-(methylamino)-5-nitrobenzamide (PubChem CID 60698893) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is N-(1-amino-1-oxopropan-2-yl)-2-(methylamino)-5-nitrobenzamide.

Molecular Properties

Compound NameN-(1-amino-1-oxopropan-2-yl)-2-(methylamino)-5-nitrobenzamide
PubChem CID60698893
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC NameN-(1-amino-1-oxopropan-2-yl)-2-(methylamino)-5-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NC(C)C(N)=O
InChIInChI=1S/C11H14N4O4/c1-6(10(12)16)14-11(17)8-5-7(15(18)19)3-4-9(8)13-2/h3-6,13H,1-2H3,(H2,12,16)(H,14,17)
InChIKeySXTFMKMTNNQEDO-UHFFFAOYSA-N
XLogP0.24
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[1-(ethylamino)-1-oxopropan-2-yl]-2-(methylamino)-5-nitrobenzamide
CID 60661259
N-(1-cyclopropylethyl)-2-(methylamino)-5-nitrobenzamide
CID 47113861
N-(3-ethylpentan-2-yl)-2-(methylamino)-5-nitrobenzamide
CID 63837382
2-(methylamino)-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide
CID 115636044
N-[1-(furan-2-yl)ethyl]-2-(methylamino)-5-nitrobenzamide
CID 18116900
N-[1-(4-bromophenyl)ethyl]-2-(methylamino)-5-nitrobenzamide
CID 24544627
2-amino-N-[1-(methylamino)-1-oxopropan-2-yl]-5-nitrobenzamide
CID 62059014
N-(1-amino-1-oxopropan-2-yl)-3-(methylamino)-4-nitrobenzamide
CID 62681035
methyl (2R)-2-[(2,4-dinitrobenzoyl)amino]propanoate
CID 2311576
2-(methylamino)-N-(1-methylcyclohexyl)-5-nitrobenzamide
CID 62173702
N-(2,5-dimethylphenyl)-2-(methylamino)-5-nitrobenzamide
CID 16962982
N-(3,5-dimethylphenyl)-2-(methylamino)-5-nitrobenzamide
CID 24531986

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxopropan-2-yl)-2-(methylamino)-5-nitrobenzamide?
The IUPAC name of N-(1-amino-1-oxopropan-2-yl)-2-(methylamino)-5-nitrobenzamide (CID 60698893) is N-(1-amino-1-oxopropan-2-yl)-2-(methylamino)-5-nitrobenzamide.
What is the SMILES notation for N-(1-amino-1-oxopropan-2-yl)-2-(methylamino)-5-nitrobenzamide?
The canonical SMILES for N-(1-amino-1-oxopropan-2-yl)-2-(methylamino)-5-nitrobenzamide is CNc1ccc([N+](=O)[O-])cc1C(=O)NC(C)C(N)=O.
What is the InChIKey of N-(1-amino-1-oxopropan-2-yl)-2-(methylamino)-5-nitrobenzamide?
The InChIKey is SXTFMKMTNNQEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4/c1-6(10(12)16)14-11(17)8-5-7(15(18)19)3-4-9(8)13-2/h3-6,13H,1-2H3,(H2,12,16)(H,14,17).
What are the key properties of N-(1-amino-1-oxopropan-2-yl)-2-(methylamino)-5-nitrobenzamide?
N-(1-amino-1-oxopropan-2-yl)-2-(methylamino)-5-nitrobenzamide has a molecular weight of 266.26 g/mol, XLogP of 0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxopropan-2-yl)-2-(methylamino)-5-nitrobenzamide is sourced from PubChem (CID 60698893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).