2-(3-cyano-2-nitroanilino)-N-methylpropanamide

C11H12N4O3 — CID 113444941

IUPAC2-(3-cyano-2-nitroanilino)-N-methylpropanamide
SMILESCNC(=O)C(C)Nc1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O3/c1-7(11(16)13-2)14-9-5-3-4-8(6-12)10(9)15(17)18/h3-5,7,14H,1-2H3,(H,13,16)
InChIKeyKVSKGVHEMRPNTK-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.01
Rot. Bonds4

About 2-(3-cyano-2-nitroanilino)-N-methylpropanamide

2-(3-cyano-2-nitroanilino)-N-methylpropanamide (PubChem CID 113444941) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-(3-cyano-2-nitroanilino)-N-methylpropanamide.

Molecular Properties

Compound Name2-(3-cyano-2-nitroanilino)-N-methylpropanamide
PubChem CID113444941
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name2-(3-cyano-2-nitroanilino)-N-methylpropanamide
SMILESCNC(=O)C(C)Nc1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O3/c1-7(11(16)13-2)14-9-5-3-4-8(6-12)10(9)15(17)18/h3-5,7,14H,1-2H3,(H,13,16)
InChIKeyKVSKGVHEMRPNTK-UHFFFAOYSA-N
XLogP1.01
TPSA108.06 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 ≤ 51.01
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-2-nitroanilino)-N-(2-methylpropyl)propanamide
CID 104718038
2-(3-cyano-2-nitroanilino)-N-cyclopropylpropanamide
CID 104718036
2-nitro-3-(pent-4-yn-2-ylamino)benzonitrile
CID 113477737
3-(3-cyano-2-nitroanilino)pentanoic acid
CID 104717412
2-nitro-3-(pent-4-en-2-ylamino)benzonitrile
CID 113466659
3-(4-methylhexan-2-ylamino)-2-nitrobenzonitrile
CID 104717947
3-(3-cyano-2-nitroanilino)-2-methylpropanoic acid
CID 104717341
3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-nitrobenzonitrile
CID 104717773
3-[(1-methoxy-3-methylbutan-2-yl)amino]-2-nitrobenzonitrile
CID 104717935
2-nitro-3-(1-phenylpropylamino)benzonitrile
CID 104717837
2-[3-(methylamino)-2-nitroanilino]-N-propylpropanamide
CID 80800878
2-nitro-3-(2,3,3-trimethylbutylamino)benzonitrile
CID 104718022

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-2-nitroanilino)-N-methylpropanamide?
The IUPAC name of 2-(3-cyano-2-nitroanilino)-N-methylpropanamide (CID 113444941) is 2-(3-cyano-2-nitroanilino)-N-methylpropanamide.
What is the SMILES notation for 2-(3-cyano-2-nitroanilino)-N-methylpropanamide?
The canonical SMILES for 2-(3-cyano-2-nitroanilino)-N-methylpropanamide is CNC(=O)C(C)Nc1cccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-cyano-2-nitroanilino)-N-methylpropanamide?
The InChIKey is KVSKGVHEMRPNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-7(11(16)13-2)14-9-5-3-4-8(6-12)10(9)15(17)18/h3-5,7,14H,1-2H3,(H,13,16).
What are the key properties of 2-(3-cyano-2-nitroanilino)-N-methylpropanamide?
2-(3-cyano-2-nitroanilino)-N-methylpropanamide has a molecular weight of 248.24 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-2-nitroanilino)-N-methylpropanamide is sourced from PubChem (CID 113444941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).