2-(3-cyano-N-ethyl-4-nitroanilino)-N-ethylacetamide

C13H16N4O3 — CID 115501053

IUPAC2-(3-cyano-N-ethyl-4-nitroanilino)-N-ethylacetamide
SMILESCCNC(=O)CN(CC)c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C13H16N4O3/c1-3-15-13(18)9-16(4-2)11-5-6-12(17(19)20)10(7-11)8-14/h5-7H,3-4,9H2,1-2H3,(H,15,18)
InChIKeyDQKLTEOLHNOZOS-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.43
Rot. Bonds6

About 2-(3-cyano-N-ethyl-4-nitroanilino)-N-ethylacetamide

2-(3-cyano-N-ethyl-4-nitroanilino)-N-ethylacetamide (PubChem CID 115501053) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-(3-cyano-N-ethyl-4-nitroanilino)-N-ethylacetamide.

Molecular Properties

Compound Name2-(3-cyano-N-ethyl-4-nitroanilino)-N-ethylacetamide
PubChem CID115501053
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name2-(3-cyano-N-ethyl-4-nitroanilino)-N-ethylacetamide
SMILESCCNC(=O)CN(CC)c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C13H16N4O3/c1-3-15-13(18)9-16(4-2)11-5-6-12(17(19)20)10(7-11)8-14/h5-7H,3-4,9H2,1-2H3,(H,15,18)
InChIKeyDQKLTEOLHNOZOS-UHFFFAOYSA-N
XLogP1.43
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.43
H-Bond Donors ≤ 51
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

methyl 2-(3-cyano-N-ethyl-4-nitroanilino)acetate
CID 115500664
3-(3-cyano-N-ethyl-4-nitroanilino)propanoic acid
CID 115499893
2-[3-cyano-N-(2-methylpropyl)-4-nitroanilino]acetic acid
CID 115499914
2-(3-cyano-N-methyl-4-nitroanilino)acetic acid
CID 115499866
5-(N-ethyl-4-fluoroanilino)-2-nitrobenzonitrile
CID 115501156
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-3-nitrobenzamide
CID 60659844
3-(3-cyano-N-methyl-4-nitroanilino)propanoic acid
CID 113324125
5-(N-ethyl-3-hydroxyanilino)-2-nitrobenzonitrile
CID 107735262
2-(2-amino-N-ethyl-4-nitroanilino)-N-ethylacetamide
CID 62508624
2-[4-cyano-N-(cyclopropylmethyl)-3-ethynylanilino]-N-ethylacetamide
CID 143103238
5-[methyl(propan-2-yl)amino]-2-nitrobenzonitrile
CID 115500859
5-(4-fluoro-N-methylanilino)-2-nitrobenzonitrile
CID 115501128

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-N-ethyl-4-nitroanilino)-N-ethylacetamide?
The IUPAC name of 2-(3-cyano-N-ethyl-4-nitroanilino)-N-ethylacetamide (CID 115501053) is 2-(3-cyano-N-ethyl-4-nitroanilino)-N-ethylacetamide.
What is the SMILES notation for 2-(3-cyano-N-ethyl-4-nitroanilino)-N-ethylacetamide?
The canonical SMILES for 2-(3-cyano-N-ethyl-4-nitroanilino)-N-ethylacetamide is CCNC(=O)CN(CC)c1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 2-(3-cyano-N-ethyl-4-nitroanilino)-N-ethylacetamide?
The InChIKey is DQKLTEOLHNOZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-3-15-13(18)9-16(4-2)11-5-6-12(17(19)20)10(7-11)8-14/h5-7H,3-4,9H2,1-2H3,(H,15,18).
What are the key properties of 2-(3-cyano-N-ethyl-4-nitroanilino)-N-ethylacetamide?
2-(3-cyano-N-ethyl-4-nitroanilino)-N-ethylacetamide has a molecular weight of 276.30 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-N-ethyl-4-nitroanilino)-N-ethylacetamide is sourced from PubChem (CID 115501053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).