ethane;N-methyl-2-(4-methyl-2,6-dinitroanilino)propanamide

C13H20N4O5 — CID 165340031

IUPACethane;N-methyl-2-(4-methyl-2,6-dinitroanilino)propanamide
SMILESCC.CNC(=O)C(C)Nc1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O5.C2H6/c1-6-4-8(14(17)18)10(9(5-6)15(19)20)13-7(2)11(16)12-3;1-2/h4-5,7,13H,1-3H3,(H,12,16);1-2H3
InChIKeyKOSNBIAXZORKQH-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.38
Rot. Bonds5

About ethane;N-methyl-2-(4-methyl-2,6-dinitroanilino)propanamide

ethane;N-methyl-2-(4-methyl-2,6-dinitroanilino)propanamide (PubChem CID 165340031) has the molecular formula C13H20N4O5 and a molecular weight of 312.33 g/mol. Its IUPAC name is ethane;N-methyl-2-(4-methyl-2,6-dinitroanilino)propanamide.

Molecular Properties

Compound Nameethane;N-methyl-2-(4-methyl-2,6-dinitroanilino)propanamide
PubChem CID165340031
Molecular FormulaC13H20N4O5
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC Nameethane;N-methyl-2-(4-methyl-2,6-dinitroanilino)propanamide
SMILESCC.CNC(=O)C(C)Nc1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O5.C2H6/c1-6-4-8(14(17)18)10(9(5-6)15(19)20)13-7(2)11(16)12-3;1-2/h4-5,7,13H,1-3H3,(H,12,16);1-2H3
InChIKeyKOSNBIAXZORKQH-UHFFFAOYSA-N
XLogP2.38
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(2R)-N-methyl-2-(4-methyl-2,6-dinitroanilino)propanethioamide
CID 154294390
2-[2,6-dinitro-4-(trifluoromethyl)anilino]-N-methylpropanamide
CID 154362237
N-methyl-2-[(6-methyl-3-nitro-2-pyridinyl)amino]propanamide
CID 81139032
2-(4-methyl-2,6-dinitroanilino)butanamide
CID 57083279
4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid
CID 61467854
(2R)-N-tert-butyl-2-(3-methyl-4-nitroanilino)propanamide
CID 95904358
2-(4-methyl-2,6-dinitroanilino)-2-phenylacetic acid
CID 3781177
(2S)-2-(4-methyl-2,6-dinitroanilino)-2-phenylacetate
CID 7085200
N,2,4-trimethyl-6-nitroaniline
CID 10583519
2-(4-bromo-2,6-dimethylanilino)-N-methylpropanamide
CID 43116694
4-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]amino]-3,5-dinitrobenzoic acid
CID 10597335
2-(2,6-dinitroanilino)propanoic acid
CID 89114421

Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-2-(4-methyl-2,6-dinitroanilino)propanamide?
The IUPAC name of ethane;N-methyl-2-(4-methyl-2,6-dinitroanilino)propanamide (CID 165340031) is ethane;N-methyl-2-(4-methyl-2,6-dinitroanilino)propanamide.
What is the SMILES notation for ethane;N-methyl-2-(4-methyl-2,6-dinitroanilino)propanamide?
The canonical SMILES for ethane;N-methyl-2-(4-methyl-2,6-dinitroanilino)propanamide is CC.CNC(=O)C(C)Nc1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-].
What is the InChIKey of ethane;N-methyl-2-(4-methyl-2,6-dinitroanilino)propanamide?
The InChIKey is KOSNBIAXZORKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5.C2H6/c1-6-4-8(14(17)18)10(9(5-6)15(19)20)13-7(2)11(16)12-3;1-2/h4-5,7,13H,1-3H3,(H,12,16);1-2H3.
What are the key properties of ethane;N-methyl-2-(4-methyl-2,6-dinitroanilino)propanamide?
ethane;N-methyl-2-(4-methyl-2,6-dinitroanilino)propanamide has a molecular weight of 312.33 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-2-(4-methyl-2,6-dinitroanilino)propanamide is sourced from PubChem (CID 165340031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).