3-[(4-cyano-6-nitroquinolin-2-yl)amino]-2,2-dimethylpropanamide

C15H15N5O3 — CID 133318104

IUPAC3-[(4-cyano-6-nitroquinolin-2-yl)amino]-2,2-dimethylpropanamide
SMILESCC(C)(CNc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1)C(N)=O
InChIInChI=1S/C15H15N5O3/c1-15(2,14(17)21)8-18-13-5-9(7-16)11-6-10(20(22)23)3-4-12(11)19-13/h3-6H,8H2,1-2H3,(H2,17,21)(H,18,19)
InChIKeyNSZRQFAJQFFUCC-UHFFFAOYSA-N
MW313.32 g/mol
LogP1.94
Rot. Bonds5

About 3-[(4-cyano-6-nitroquinolin-2-yl)amino]-2,2-dimethylpropanamide

3-[(4-cyano-6-nitroquinolin-2-yl)amino]-2,2-dimethylpropanamide (PubChem CID 133318104) has the molecular formula C15H15N5O3 and a molecular weight of 313.32 g/mol. Its IUPAC name is 3-[(4-cyano-6-nitroquinolin-2-yl)amino]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[(4-cyano-6-nitroquinolin-2-yl)amino]-2,2-dimethylpropanamide
PubChem CID133318104
Molecular FormulaC15H15N5O3
Molecular Weight313.32 g/mol
Exact Mass313.12
IUPAC Name3-[(4-cyano-6-nitroquinolin-2-yl)amino]-2,2-dimethylpropanamide
SMILESCC(C)(CNc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1)C(N)=O
InChIInChI=1S/C15H15N5O3/c1-15(2,14(17)21)8-18-13-5-9(7-16)11-6-10(20(22)23)3-4-12(11)19-13/h3-6H,8H2,1-2H3,(H2,17,21)(H,18,19)
InChIKeyNSZRQFAJQFFUCC-UHFFFAOYSA-N
XLogP1.94
TPSA134.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(4-cyano-6-nitroquinolin-2-yl)amino]-2,2-dimethylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(furan-2-yl)-2-hydroxypropyl]amino]-6-nitroquinoline-4-carbonitrile
CID 133323786
4-[(4-cyano-6-nitroquinolin-2-yl)amino]-4-methylpentanoic acid
CID 122059125
2-(4-methoxybutylamino)-6-nitroquinoline-4-carbonitrile
CID 133317091
2-(3-methylsulfinylpropylamino)-6-nitroquinoline-4-carbonitrile
CID 133321647
2-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-6-nitroquinoline-4-carbonitrile
CID 100710647
2-[[(2S)-1-hydroxybutan-2-yl]amino]-6-nitroquinoline-4-carbonitrile
CID 133434507
2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133406244
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-6-nitroquinoline-4-carbonitrile
CID 133459187
2,2-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 106277767
2-[(1-methoxycyclobutyl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133459984
6-nitro-2-(2-thiophen-3-ylethylamino)quinoline-4-carbonitrile
CID 133310476
2-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-6-nitroquinoline-4-carbonitrile
CID 133319514

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyano-6-nitroquinolin-2-yl)amino]-2,2-dimethylpropanamide?
The IUPAC name of 3-[(4-cyano-6-nitroquinolin-2-yl)amino]-2,2-dimethylpropanamide (CID 133318104) is 3-[(4-cyano-6-nitroquinolin-2-yl)amino]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[(4-cyano-6-nitroquinolin-2-yl)amino]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[(4-cyano-6-nitroquinolin-2-yl)amino]-2,2-dimethylpropanamide is CC(C)(CNc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1)C(N)=O.
What is the InChIKey of 3-[(4-cyano-6-nitroquinolin-2-yl)amino]-2,2-dimethylpropanamide?
The InChIKey is NSZRQFAJQFFUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3/c1-15(2,14(17)21)8-18-13-5-9(7-16)11-6-10(20(22)23)3-4-12(11)19-13/h3-6H,8H2,1-2H3,(H2,17,21)(H,18,19).
What are the key properties of 3-[(4-cyano-6-nitroquinolin-2-yl)amino]-2,2-dimethylpropanamide?
3-[(4-cyano-6-nitroquinolin-2-yl)amino]-2,2-dimethylpropanamide has a molecular weight of 313.32 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyano-6-nitroquinolin-2-yl)amino]-2,2-dimethylpropanamide is sourced from PubChem (CID 133318104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).