4-(2-methylbut-3-yn-2-ylamino)-3,5-dinitrobenzonitrile

C12H10N4O4 — CID 12801570

IUPAC4-(2-methylbut-3-yn-2-ylamino)-3,5-dinitrobenzonitrile
SMILESC#CC(C)(C)Nc1c([N+](=O)[O-])cc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O4/c1-4-12(2,3)14-11-9(15(17)18)5-8(7-13)6-10(11)16(19)20/h1,5-6,14H,2-3H3
InChIKeyMLYWMQJTBVVYAH-UHFFFAOYSA-N
MW274.24 g/mol
LogP2.20
Rot. Bonds4

About 4-(2-methylbut-3-yn-2-ylamino)-3,5-dinitrobenzonitrile

4-(2-methylbut-3-yn-2-ylamino)-3,5-dinitrobenzonitrile (PubChem CID 12801570) has the molecular formula C12H10N4O4 and a molecular weight of 274.24 g/mol. Its IUPAC name is 4-(2-methylbut-3-yn-2-ylamino)-3,5-dinitrobenzonitrile.

Molecular Properties

Compound Name4-(2-methylbut-3-yn-2-ylamino)-3,5-dinitrobenzonitrile
PubChem CID12801570
Molecular FormulaC12H10N4O4
Molecular Weight274.24 g/mol
Exact Mass274.07
IUPAC Name4-(2-methylbut-3-yn-2-ylamino)-3,5-dinitrobenzonitrile
SMILESC#CC(C)(C)Nc1c([N+](=O)[O-])cc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O4/c1-4-12(2,3)14-11-9(15(17)18)5-8(7-13)6-10(11)16(19)20/h1,5-6,14H,2-3H3
InChIKeyMLYWMQJTBVVYAH-UHFFFAOYSA-N
XLogP2.20
TPSA122.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.20
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-(2-methylbut-3-yn-2-ylamino)-3,5-dinitrobenzonitrile 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

5-(2-methylbut-3-yn-2-ylamino)-2-nitrobenzonitrile
CID 115500353
2-methyl-N-(2-methylbut-3-yn-2-yl)-6-nitroaniline
CID 115551470
3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583
4-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitropyridin-2-amine
CID 79176604
N-methyl-3-(2-methylbut-3-yn-2-ylamino)-4-nitrobenzamide
CID 82988873
7-fluoro-N-(2-methylbut-3-yn-2-yl)-5-nitroquinolin-8-amine
CID 83163974
3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
CID 104713971
N-[(2,4-dinitrophenyl)methyl]-2-methylbut-3-yn-2-amine
CID 66221565
3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitroaniline
CID 112649252
4-(difluoromethyl)-3-nitrobenzonitrile
CID 96536478
4-methoxy-3-methyl-5-nitrobenzonitrile
CID 171031480
6-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitropyridine-3-carbonitrile
CID 103472091

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbut-3-yn-2-ylamino)-3,5-dinitrobenzonitrile?
The IUPAC name of 4-(2-methylbut-3-yn-2-ylamino)-3,5-dinitrobenzonitrile (CID 12801570) is 4-(2-methylbut-3-yn-2-ylamino)-3,5-dinitrobenzonitrile.
What is the SMILES notation for 4-(2-methylbut-3-yn-2-ylamino)-3,5-dinitrobenzonitrile?
The canonical SMILES for 4-(2-methylbut-3-yn-2-ylamino)-3,5-dinitrobenzonitrile is C#CC(C)(C)Nc1c([N+](=O)[O-])cc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-methylbut-3-yn-2-ylamino)-3,5-dinitrobenzonitrile?
The InChIKey is MLYWMQJTBVVYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O4/c1-4-12(2,3)14-11-9(15(17)18)5-8(7-13)6-10(11)16(19)20/h1,5-6,14H,2-3H3.
What are the key properties of 4-(2-methylbut-3-yn-2-ylamino)-3,5-dinitrobenzonitrile?
4-(2-methylbut-3-yn-2-ylamino)-3,5-dinitrobenzonitrile has a molecular weight of 274.24 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbut-3-yn-2-ylamino)-3,5-dinitrobenzonitrile is sourced from PubChem (CID 12801570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).