2-(3-formyl-N-methyl-4-nitroanilino)-N,N-dimethylacetamide

C12H15N3O4 — CID 114057692

IUPAC2-(3-formyl-N-methyl-4-nitroanilino)-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN(C)c1ccc([N+](=O)[O-])c(C=O)c1
InChIInChI=1S/C12H15N3O4/c1-13(2)12(17)7-14(3)10-4-5-11(15(18)19)9(6-10)8-16/h4-6,8H,7H2,1-3H3
InChIKeyCEGFGPBUAFOUPR-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.93
Rot. Bonds5

About 2-(3-formyl-N-methyl-4-nitroanilino)-N,N-dimethylacetamide

2-(3-formyl-N-methyl-4-nitroanilino)-N,N-dimethylacetamide (PubChem CID 114057692) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-(3-formyl-N-methyl-4-nitroanilino)-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-(3-formyl-N-methyl-4-nitroanilino)-N,N-dimethylacetamide
PubChem CID114057692
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name2-(3-formyl-N-methyl-4-nitroanilino)-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN(C)c1ccc([N+](=O)[O-])c(C=O)c1
InChIInChI=1S/C12H15N3O4/c1-13(2)12(17)7-14(3)10-4-5-11(15(18)19)9(6-10)8-16/h4-6,8H,7H2,1-3H3
InChIKeyCEGFGPBUAFOUPR-UHFFFAOYSA-N
XLogP0.93
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

5-[methyl(3,3,3-trifluoropropyl)amino]-2-nitrobenzaldehyde
CID 114057726
2-(3-cyano-N-methyl-4-nitroanilino)acetic acid
CID 115499866
2-(N-ethyl-2-formyl-4-nitroanilino)-N,N-dimethylacetamide
CID 61449006
2-[(6-hydrazinyl-3-nitro-2-pyridinyl)-methylamino]-N,N-dimethylacetamide
CID 80894166
5-[2-(dimethylamino)ethoxy]-2-nitrobenzaldehyde
CID 11708505
2-(4-cyano-N,3-dimethylanilino)-N,N-dimethylacetamide
CID 81282642
2-nitro-5-sulfanylbenzaldehyde
CID 54341187
methyl 5-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzoate
CID 133439107
5-bromo-2-nitrobenzaldehyde;hydrobromide
CID 175061203
2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide
CID 114234657
1-[5-[2-hydroxyethyl(methyl)amino]-2-nitrophenyl]ethanone
CID 104613534
2-(N-ethyl-4-formyl-3-methylanilino)-N,N-dimethylacetamide
CID 62134065

Frequently Asked Questions

What is the IUPAC name of 2-(3-formyl-N-methyl-4-nitroanilino)-N,N-dimethylacetamide?
The IUPAC name of 2-(3-formyl-N-methyl-4-nitroanilino)-N,N-dimethylacetamide (CID 114057692) is 2-(3-formyl-N-methyl-4-nitroanilino)-N,N-dimethylacetamide.
What is the SMILES notation for 2-(3-formyl-N-methyl-4-nitroanilino)-N,N-dimethylacetamide?
The canonical SMILES for 2-(3-formyl-N-methyl-4-nitroanilino)-N,N-dimethylacetamide is CN(C)C(=O)CN(C)c1ccc([N+](=O)[O-])c(C=O)c1.
What is the InChIKey of 2-(3-formyl-N-methyl-4-nitroanilino)-N,N-dimethylacetamide?
The InChIKey is CEGFGPBUAFOUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-13(2)12(17)7-14(3)10-4-5-11(15(18)19)9(6-10)8-16/h4-6,8H,7H2,1-3H3.
What are the key properties of 2-(3-formyl-N-methyl-4-nitroanilino)-N,N-dimethylacetamide?
2-(3-formyl-N-methyl-4-nitroanilino)-N,N-dimethylacetamide has a molecular weight of 265.27 g/mol, XLogP of 0.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-formyl-N-methyl-4-nitroanilino)-N,N-dimethylacetamide is sourced from PubChem (CID 114057692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).