tert-butyl 4,4-dimethyl-7-nitro-2,3-dihydroquinoline-1-carboxylate

C16H22N2O4 — CID 57470253

IUPACtert-butyl 4,4-dimethyl-7-nitro-2,3-dihydroquinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(C)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H22N2O4/c1-15(2,3)22-14(19)17-9-8-16(4,5)12-7-6-11(18(20)21)10-13(12)17/h6-7,10H,8-9H2,1-5H3
InChIKeyBTIAANPSPUZUTF-UHFFFAOYSA-N
MW306.36 g/mol
LogP4.02
Rot. Bonds1

About tert-butyl 4,4-dimethyl-7-nitro-2,3-dihydroquinoline-1-carboxylate

tert-butyl 4,4-dimethyl-7-nitro-2,3-dihydroquinoline-1-carboxylate (PubChem CID 57470253) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is tert-butyl 4,4-dimethyl-7-nitro-2,3-dihydroquinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-dimethyl-7-nitro-2,3-dihydroquinoline-1-carboxylate
PubChem CID57470253
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Nametert-butyl 4,4-dimethyl-7-nitro-2,3-dihydroquinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(C)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H22N2O4/c1-15(2,3)22-14(19)17-9-8-16(4,5)12-7-6-11(18(20)21)10-13(12)17/h6-7,10H,8-9H2,1-5H3
InChIKeyBTIAANPSPUZUTF-UHFFFAOYSA-N
XLogP4.02
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4,4-dimethyl-7-nitro-2,3-dihydroquinoline-1-carboxylate 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

tert-butyl 3,3-dimethyl-6-nitro-2H-indole-1-carboxylate
CID 50999112
2-(dimethylamino)-1-(5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepin-1-yl)ethanone
CID 67264132
tert-butyl 5'-nitro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-carboxylate
CID 118186268
tert-butyl 4-(7-nitro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate
CID 110630451
tert-butyl 4-(2-methyl-4-nitrophenyl)sulfanylpiperidine-1-carboxylate
CID 162384028
6-nitrospiro[2H-indole-3,1'-cyclopropane]-1-carboxylic acid
CID 118499467
tert-butyl 3,3-dimethyl-2-methylidenepyrrolidine-1-carboxylate
CID 123959315
1-ethyl-5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepine
CID 151001715
tert-butyl 3-[(6-nitro-2,3-dihydroindol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 10936945
ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 143533155
tert-butyl 5-nitro-2,3-dioxoindole-1-carboxylate
CID 11779075
tert-butyl 4-nitro-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate
CID 70842395

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-dimethyl-7-nitro-2,3-dihydroquinoline-1-carboxylate?
The IUPAC name of tert-butyl 4,4-dimethyl-7-nitro-2,3-dihydroquinoline-1-carboxylate (CID 57470253) is tert-butyl 4,4-dimethyl-7-nitro-2,3-dihydroquinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-dimethyl-7-nitro-2,3-dihydroquinoline-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-dimethyl-7-nitro-2,3-dihydroquinoline-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C)(C)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of tert-butyl 4,4-dimethyl-7-nitro-2,3-dihydroquinoline-1-carboxylate?
The InChIKey is BTIAANPSPUZUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-15(2,3)22-14(19)17-9-8-16(4,5)12-7-6-11(18(20)21)10-13(12)17/h6-7,10H,8-9H2,1-5H3.
What are the key properties of tert-butyl 4,4-dimethyl-7-nitro-2,3-dihydroquinoline-1-carboxylate?
tert-butyl 4,4-dimethyl-7-nitro-2,3-dihydroquinoline-1-carboxylate has a molecular weight of 306.36 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-dimethyl-7-nitro-2,3-dihydroquinoline-1-carboxylate is sourced from PubChem (CID 57470253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).