2-(N-ethyl-2-formyl-4-nitroanilino)-N-methylacetamide

C12H15N3O4 — CID 61448850

IUPAC2-(N-ethyl-2-formyl-4-nitroanilino)-N-methylacetamide
SMILESCCN(CC(=O)NC)c1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C12H15N3O4/c1-3-14(7-12(17)13-2)11-5-4-10(15(18)19)6-9(11)8-16/h4-6,8H,3,7H2,1-2H3,(H,13,17)
InChIKeyMWARIDPGVSOUFN-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.98
Rot. Bonds6

About 2-(N-ethyl-2-formyl-4-nitroanilino)-N-methylacetamide

2-(N-ethyl-2-formyl-4-nitroanilino)-N-methylacetamide (PubChem CID 61448850) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-(N-ethyl-2-formyl-4-nitroanilino)-N-methylacetamide.

Molecular Properties

Compound Name2-(N-ethyl-2-formyl-4-nitroanilino)-N-methylacetamide
PubChem CID61448850
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name2-(N-ethyl-2-formyl-4-nitroanilino)-N-methylacetamide
SMILESCCN(CC(=O)NC)c1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C12H15N3O4/c1-3-14(7-12(17)13-2)11-5-4-10(15(18)19)6-9(11)8-16/h4-6,8H,3,7H2,1-2H3,(H,13,17)
InChIKeyMWARIDPGVSOUFN-UHFFFAOYSA-N
XLogP0.98
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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

2-(N-ethyl-2-formyl-4-nitroanilino)-N,N-dimethylacetamide
CID 61449006
2-(N-ethyl-2-formyl-4-nitroanilino)propanamide
CID 123290841
(NZ)-N-[[2-(diethylamino)-5-nitrophenyl]methylidene]hydroxylamine
CID 126012263
2-[butan-2-yl(methyl)amino]-5-nitrobenzaldehyde
CID 43273066
2-[methyl(propyl)amino]-5-nitrobenzaldehyde
CID 43271406
2-(2-amino-N-ethyl-4-nitroanilino)-N-ethylacetamide
CID 62508624
2-(diethylamino)-N-hydroxy-5-nitrobenzamide
CID 91678196
2-(2-chloro-N-ethyl-4-nitroanilino)acetic acid
CID 54949262
2-(2-cyano-N-ethyl-4-nitroanilino)-N-propan-2-ylacetamide
CID 78906895
N,N-diethyl-2-fluoro-4-nitroaniline
CID 67995604
2-(3-chloro-N-ethyl-2-nitroanilino)-N-methylacetamide
CID 113459274
2-[methyl(1-methylsulfanylbutan-2-yl)amino]-5-nitrobenzaldehyde
CID 112661315

Frequently Asked Questions

What is the IUPAC name of 2-(N-ethyl-2-formyl-4-nitroanilino)-N-methylacetamide?
The IUPAC name of 2-(N-ethyl-2-formyl-4-nitroanilino)-N-methylacetamide (CID 61448850) is 2-(N-ethyl-2-formyl-4-nitroanilino)-N-methylacetamide.
What is the SMILES notation for 2-(N-ethyl-2-formyl-4-nitroanilino)-N-methylacetamide?
The canonical SMILES for 2-(N-ethyl-2-formyl-4-nitroanilino)-N-methylacetamide is CCN(CC(=O)NC)c1ccc([N+](=O)[O-])cc1C=O.
What is the InChIKey of 2-(N-ethyl-2-formyl-4-nitroanilino)-N-methylacetamide?
The InChIKey is MWARIDPGVSOUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-3-14(7-12(17)13-2)11-5-4-10(15(18)19)6-9(11)8-16/h4-6,8H,3,7H2,1-2H3,(H,13,17).
What are the key properties of 2-(N-ethyl-2-formyl-4-nitroanilino)-N-methylacetamide?
2-(N-ethyl-2-formyl-4-nitroanilino)-N-methylacetamide has a molecular weight of 265.27 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethyl-2-formyl-4-nitroanilino)-N-methylacetamide is sourced from PubChem (CID 61448850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).