2-(5-cyano-2-nitroanilino)-N-propan-2-ylacetamide

C12H14N4O3 — CID 104713474

IUPAC2-(5-cyano-2-nitroanilino)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CNc1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3/c1-8(2)15-12(17)7-14-10-5-9(6-13)3-4-11(10)16(18)19/h3-5,8,14H,7H2,1-2H3,(H,15,17)
InChIKeyMHEJYHNOYLDUNG-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.40
Rot. Bonds5

About 2-(5-cyano-2-nitroanilino)-N-propan-2-ylacetamide

2-(5-cyano-2-nitroanilino)-N-propan-2-ylacetamide (PubChem CID 104713474) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-(5-cyano-2-nitroanilino)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(5-cyano-2-nitroanilino)-N-propan-2-ylacetamide
PubChem CID104713474
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name2-(5-cyano-2-nitroanilino)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CNc1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3/c1-8(2)15-12(17)7-14-10-5-9(6-13)3-4-11(10)16(18)19/h3-5,8,14H,7H2,1-2H3,(H,15,17)
InChIKeyMHEJYHNOYLDUNG-UHFFFAOYSA-N
XLogP1.40
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.40
H-Bond Donors ≤ 52
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

N-methyl-4-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide
CID 82992823
ethyl 2-(5-cyano-2-nitroanilino)acetate
CID 104713478
4-nitro-3-(2-phenylpropylamino)benzonitrile
CID 104713844
4-nitro-3-(propylamino)benzonitrile
CID 115763494
3-(5-cyano-2-nitroanilino)-4-methylpentanoic acid
CID 104713077
2-[(5-cyano-2-nitroanilino)methyl]butanoic acid
CID 104712956
3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
CID 104713971
3-(5-cyano-2-nitroanilino)-4,4-dimethylpentanoic acid
CID 104713080
4-(5-cyano-2-nitroanilino)butanoic acid
CID 113444348
4-(5-cyano-2-nitroanilino)butanamide
CID 104713484
3-(1-hydroxybutan-2-ylamino)-4-nitrobenzonitrile
CID 104713455
3-[(2-ethyl-4-hydroxybutyl)amino]-4-nitrobenzonitrile
CID 104713774

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-2-nitroanilino)-N-propan-2-ylacetamide?
The IUPAC name of 2-(5-cyano-2-nitroanilino)-N-propan-2-ylacetamide (CID 104713474) is 2-(5-cyano-2-nitroanilino)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(5-cyano-2-nitroanilino)-N-propan-2-ylacetamide?
The canonical SMILES for 2-(5-cyano-2-nitroanilino)-N-propan-2-ylacetamide is CC(C)NC(=O)CNc1cc(C#N)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(5-cyano-2-nitroanilino)-N-propan-2-ylacetamide?
The InChIKey is MHEJYHNOYLDUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-8(2)15-12(17)7-14-10-5-9(6-13)3-4-11(10)16(18)19/h3-5,8,14H,7H2,1-2H3,(H,15,17).
What are the key properties of 2-(5-cyano-2-nitroanilino)-N-propan-2-ylacetamide?
2-(5-cyano-2-nitroanilino)-N-propan-2-ylacetamide has a molecular weight of 262.27 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyano-2-nitroanilino)-N-propan-2-ylacetamide is sourced from PubChem (CID 104713474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).