2-(3-cyano-2-nitroanilino)-N-(2-methylpropyl)propanamide

C14H18N4O3 — CID 104718038

IUPAC2-(3-cyano-2-nitroanilino)-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)Nc1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O3/c1-9(2)8-16-14(19)10(3)17-12-6-4-5-11(7-15)13(12)18(20)21/h4-6,9-10,17H,8H2,1-3H3,(H,16,19)
InChIKeyYLDBDJULIIFFFP-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.04
Rot. Bonds6

About 2-(3-cyano-2-nitroanilino)-N-(2-methylpropyl)propanamide

2-(3-cyano-2-nitroanilino)-N-(2-methylpropyl)propanamide (PubChem CID 104718038) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-(3-cyano-2-nitroanilino)-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-(3-cyano-2-nitroanilino)-N-(2-methylpropyl)propanamide
PubChem CID104718038
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name2-(3-cyano-2-nitroanilino)-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)Nc1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O3/c1-9(2)8-16-14(19)10(3)17-12-6-4-5-11(7-15)13(12)18(20)21/h4-6,9-10,17H,8H2,1-3H3,(H,16,19)
InChIKeyYLDBDJULIIFFFP-UHFFFAOYSA-N
XLogP2.04
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.04
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-cyclopropylpropanamide
CID 104718036
3-(3-cyano-2-nitroanilino)-2-methylpropanoic acid
CID 104717341
3-[(2-hydroxy-4-methylpentyl)amino]-2-nitrobenzonitrile
CID 107153419
2-nitro-3-(pent-4-yn-2-ylamino)benzonitrile
CID 113477737
2-(2-cyano-6-methoxyanilino)-N-(2-methylpropyl)propanamide
CID 107467514
3-(3-cyano-2-nitroanilino)pentanoic acid
CID 104717412
2-nitro-3-(pent-4-en-2-ylamino)benzonitrile
CID 113466659
2-(2-methyl-4-nitroanilino)-N-(2-methylpropyl)propanamide
CID 115573864
3-(4-methylhexan-2-ylamino)-2-nitrobenzonitrile
CID 104717947
2-(3-amino-2-nitroanilino)-N-ethylpropanamide
CID 80801017
2-[3-(methylamino)-2-nitroanilino]-N-propylpropanamide
CID 80800878

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-2-nitroanilino)-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-(3-cyano-2-nitroanilino)-N-(2-methylpropyl)propanamide (CID 104718038) is 2-(3-cyano-2-nitroanilino)-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-(3-cyano-2-nitroanilino)-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-(3-cyano-2-nitroanilino)-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)C(C)Nc1cccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-cyano-2-nitroanilino)-N-(2-methylpropyl)propanamide?
The InChIKey is YLDBDJULIIFFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-9(2)8-16-14(19)10(3)17-12-6-4-5-11(7-15)13(12)18(20)21/h4-6,9-10,17H,8H2,1-3H3,(H,16,19).
What are the key properties of 2-(3-cyano-2-nitroanilino)-N-(2-methylpropyl)propanamide?
2-(3-cyano-2-nitroanilino)-N-(2-methylpropyl)propanamide has a molecular weight of 290.32 g/mol, XLogP of 2.04, 6 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-(2-methylpropyl)propanamide is sourced from PubChem (CID 104718038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).