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

C13H14N4O3 — CID 104718036

IUPAC2-(3-cyano-2-nitroanilino)-N-cyclopropylpropanamide
SMILESCC(Nc1cccc(C#N)c1[N+](=O)[O-])C(=O)NC1CC1
InChIInChI=1S/C13H14N4O3/c1-8(13(18)16-10-5-6-10)15-11-4-2-3-9(7-14)12(11)17(19)20/h2-4,8,10,15H,5-6H2,1H3,(H,16,18)
InChIKeyPKBCKCIMCOSFTR-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.55
Rot. Bonds5

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

2-(3-cyano-2-nitroanilino)-N-cyclopropylpropanamide (PubChem CID 104718036) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-(3-cyano-2-nitroanilino)-N-cyclopropylpropanamide.

Molecular Properties

Compound Name2-(3-cyano-2-nitroanilino)-N-cyclopropylpropanamide
PubChem CID104718036
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name2-(3-cyano-2-nitroanilino)-N-cyclopropylpropanamide
SMILESCC(Nc1cccc(C#N)c1[N+](=O)[O-])C(=O)NC1CC1
InChIInChI=1S/C13H14N4O3/c1-8(13(18)16-10-5-6-10)15-11-4-2-3-9(7-14)12(11)17(19)20/h2-4,8,10,15H,5-6H2,1H3,(H,16,18)
InChIKeyPKBCKCIMCOSFTR-UHFFFAOYSA-N
XLogP1.55
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.55
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-methylpropanamide
CID 113444941
2-(3-cyano-2-nitroanilino)-N-(2-methylpropyl)propanamide
CID 104718038
(2S)-2-(4-cyano-2-nitroanilino)-N-cyclopentylpropanamide
CID 94795882
(2R)-2-(4-cyano-2-nitroanilino)-N-cyclopentylpropanamide
CID 94795883
2-nitro-3-(pent-4-yn-2-ylamino)benzonitrile
CID 113477737
2-(2-cyano-3-fluoroanilino)-N-cyclopentylpropanamide
CID 43580689
2-(2-cyano-3-methylanilino)-N-cyclohexylpropanamide
CID 107804498
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-2-nitroanilino)-N-cyclopropylpropanamide?
The IUPAC name of 2-(3-cyano-2-nitroanilino)-N-cyclopropylpropanamide (CID 104718036) is 2-(3-cyano-2-nitroanilino)-N-cyclopropylpropanamide.
What is the SMILES notation for 2-(3-cyano-2-nitroanilino)-N-cyclopropylpropanamide?
The canonical SMILES for 2-(3-cyano-2-nitroanilino)-N-cyclopropylpropanamide is CC(Nc1cccc(C#N)c1[N+](=O)[O-])C(=O)NC1CC1.
What is the InChIKey of 2-(3-cyano-2-nitroanilino)-N-cyclopropylpropanamide?
The InChIKey is PKBCKCIMCOSFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-8(13(18)16-10-5-6-10)15-11-4-2-3-9(7-14)12(11)17(19)20/h2-4,8,10,15H,5-6H2,1H3,(H,16,18).
What are the key properties of 2-(3-cyano-2-nitroanilino)-N-cyclopropylpropanamide?
2-(3-cyano-2-nitroanilino)-N-cyclopropylpropanamide has a molecular weight of 274.28 g/mol, XLogP of 1.55, 5 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-cyclopropylpropanamide is sourced from PubChem (CID 104718036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).