2-(N-ethyl-2-formyl-4-nitroanilino)-N,N-dimethylacetamide

C13H17N3O4 — CID 61449006

IUPAC2-(N-ethyl-2-formyl-4-nitroanilino)-N,N-dimethylacetamide
SMILESCCN(CC(=O)N(C)C)c1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C13H17N3O4/c1-4-15(8-13(18)14(2)3)12-6-5-11(16(19)20)7-10(12)9-17/h5-7,9H,4,8H2,1-3H3
InChIKeyKIJPFMYSOXKFCJ-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.32
Rot. Bonds6

About 2-(N-ethyl-2-formyl-4-nitroanilino)-N,N-dimethylacetamide

2-(N-ethyl-2-formyl-4-nitroanilino)-N,N-dimethylacetamide (PubChem CID 61449006) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-(N-ethyl-2-formyl-4-nitroanilino)-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-(N-ethyl-2-formyl-4-nitroanilino)-N,N-dimethylacetamide
PubChem CID61449006
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-(N-ethyl-2-formyl-4-nitroanilino)-N,N-dimethylacetamide
SMILESCCN(CC(=O)N(C)C)c1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C13H17N3O4/c1-4-15(8-13(18)14(2)3)12-6-5-11(16(19)20)7-10(12)9-17/h5-7,9H,4,8H2,1-3H3
InChIKeyKIJPFMYSOXKFCJ-UHFFFAOYSA-N
XLogP1.32
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.32
H-Bond Donors ≤ 50
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-methylacetamide
CID 61448850
2-[butan-2-yl(methyl)amino]-5-nitrobenzaldehyde
CID 43273066
2-[methyl(propyl)amino]-5-nitrobenzaldehyde
CID 43271406
(NZ)-N-[[2-(diethylamino)-5-nitrophenyl]methylidene]hydroxylamine
CID 126012263
2-(2-amino-4-nitro-N-propylanilino)-N,N-dimethylacetamide
CID 62506474
2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide
CID 114234657
2-(N-ethyl-2-formyl-4-nitroanilino)propanamide
CID 123290841
2-[methyl(1-methylsulfanylbutan-2-yl)amino]-5-nitrobenzaldehyde
CID 112661315
ethyl (E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]prop-2-enoate
CID 126003504
2-(2-chloro-N-ethyl-4-nitroanilino)acetic acid
CID 54949262
N,N-diethyl-2-fluoro-4-nitroaniline
CID 67995604
2-[cyclobutylmethyl(methyl)amino]-5-nitrobenzaldehyde
CID 62860800

Frequently Asked Questions

What is the IUPAC name of 2-(N-ethyl-2-formyl-4-nitroanilino)-N,N-dimethylacetamide?
The IUPAC name of 2-(N-ethyl-2-formyl-4-nitroanilino)-N,N-dimethylacetamide (CID 61449006) is 2-(N-ethyl-2-formyl-4-nitroanilino)-N,N-dimethylacetamide.
What is the SMILES notation for 2-(N-ethyl-2-formyl-4-nitroanilino)-N,N-dimethylacetamide?
The canonical SMILES for 2-(N-ethyl-2-formyl-4-nitroanilino)-N,N-dimethylacetamide is CCN(CC(=O)N(C)C)c1ccc([N+](=O)[O-])cc1C=O.
What is the InChIKey of 2-(N-ethyl-2-formyl-4-nitroanilino)-N,N-dimethylacetamide?
The InChIKey is KIJPFMYSOXKFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-4-15(8-13(18)14(2)3)12-6-5-11(16(19)20)7-10(12)9-17/h5-7,9H,4,8H2,1-3H3.
What are the key properties of 2-(N-ethyl-2-formyl-4-nitroanilino)-N,N-dimethylacetamide?
2-(N-ethyl-2-formyl-4-nitroanilino)-N,N-dimethylacetamide has a molecular weight of 279.30 g/mol, XLogP of 1.32, 6 rotatable bonds, 0 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,N-dimethylacetamide is sourced from PubChem (CID 61449006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).