2-(5-cyano-2-nitroanilino)-2-methylpropanamide

C11H12N4O3 — CID 104713533

IUPAC2-(5-cyano-2-nitroanilino)-2-methylpropanamide
SMILESCC(C)(Nc1cc(C#N)ccc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C11H12N4O3/c1-11(2,10(13)16)14-8-5-7(6-12)3-4-9(8)15(17)18/h3-5,14H,1-2H3,(H2,13,16)
InChIKeyMBSAECRXRJBMDI-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.14
Rot. Bonds4

About 2-(5-cyano-2-nitroanilino)-2-methylpropanamide

2-(5-cyano-2-nitroanilino)-2-methylpropanamide (PubChem CID 104713533) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-(5-cyano-2-nitroanilino)-2-methylpropanamide.

Molecular Properties

Compound Name2-(5-cyano-2-nitroanilino)-2-methylpropanamide
PubChem CID104713533
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name2-(5-cyano-2-nitroanilino)-2-methylpropanamide
SMILESCC(C)(Nc1cc(C#N)ccc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C11H12N4O3/c1-11(2,10(13)16)14-8-5-7(6-12)3-4-9(8)15(17)18/h3-5,14H,1-2H3,(H2,13,16)
InChIKeyMBSAECRXRJBMDI-UHFFFAOYSA-N
XLogP1.14
TPSA122.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.14
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

2-(3-cyano-4-nitroanilino)-2-methylpropanamide
CID 115500213
2-(5-cyano-2-nitroanilino)-2-ethylbutanoic acid
CID 104713016
3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
CID 104713971
4-(5-cyano-2-nitroanilino)butanamide
CID 104713484
5-(5-cyano-2-nitroanilino)pentanamide
CID 106239115
ethyl 2-(5-cyano-2-nitroanilino)acetate
CID 104713478
2-(4,5-dimethoxy-2-nitroanilino)-2-methylpropanamide
CID 83007846
4-nitro-3-(propylamino)benzonitrile
CID 115763494
2-(5-cyano-2-nitroanilino)-N-propan-2-ylacetamide
CID 104713474
3-(5-cyano-2-nitroanilino)-4,4-dimethylpentanoic acid
CID 104713080
[4-[(5-cyano-2-nitroanilino)methyl]phenyl]urea
CID 133478977
4-(5-cyano-2-nitroanilino)butanoic acid
CID 113444348

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-2-nitroanilino)-2-methylpropanamide?
The IUPAC name of 2-(5-cyano-2-nitroanilino)-2-methylpropanamide (CID 104713533) is 2-(5-cyano-2-nitroanilino)-2-methylpropanamide.
What is the SMILES notation for 2-(5-cyano-2-nitroanilino)-2-methylpropanamide?
The canonical SMILES for 2-(5-cyano-2-nitroanilino)-2-methylpropanamide is CC(C)(Nc1cc(C#N)ccc1[N+](=O)[O-])C(N)=O.
What is the InChIKey of 2-(5-cyano-2-nitroanilino)-2-methylpropanamide?
The InChIKey is MBSAECRXRJBMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-11(2,10(13)16)14-8-5-7(6-12)3-4-9(8)15(17)18/h3-5,14H,1-2H3,(H2,13,16).
What are the key properties of 2-(5-cyano-2-nitroanilino)-2-methylpropanamide?
2-(5-cyano-2-nitroanilino)-2-methylpropanamide has a molecular weight of 248.24 g/mol, XLogP of 1.14, 4 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)-2-methylpropanamide is sourced from PubChem (CID 104713533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).