2-chloro-4-(3,3-dimethylbutyl)-3-nitroquinoline;ethane

C17H23ClN2O2 — CID 123208430

IUPAC2-chloro-4-(3,3-dimethylbutyl)-3-nitroquinoline;ethane
SMILESCC.CC(C)(C)CCc1c([N+](=O)[O-])c(Cl)nc2ccccc12
InChIInChI=1S/C15H17ClN2O2.C2H6/c1-15(2,3)9-8-11-10-6-4-5-7-12(10)17-14(16)13(11)18(19)20;1-2/h4-7H,8-9H2,1-3H3;1-2H3
InChIKeyPIFXIHFAAYRJBN-UHFFFAOYSA-N
MW322.84 g/mol
LogP5.80
Rot. Bonds3

About 2-chloro-4-(3,3-dimethylbutyl)-3-nitroquinoline;ethane

2-chloro-4-(3,3-dimethylbutyl)-3-nitroquinoline;ethane (PubChem CID 123208430) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is 2-chloro-4-(3,3-dimethylbutyl)-3-nitroquinoline;ethane.

Molecular Properties

Compound Name2-chloro-4-(3,3-dimethylbutyl)-3-nitroquinoline;ethane
PubChem CID123208430
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Name2-chloro-4-(3,3-dimethylbutyl)-3-nitroquinoline;ethane
SMILESCC.CC(C)(C)CCc1c([N+](=O)[O-])c(Cl)nc2ccccc12
InChIInChI=1S/C15H17ClN2O2.C2H6/c1-15(2,3)9-8-11-10-6-4-5-7-12(10)17-14(16)13(11)18(19)20;1-2/h4-7H,8-9H2,1-3H3;1-2H3
InChIKeyPIFXIHFAAYRJBN-UHFFFAOYSA-N
XLogP5.80
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.84
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-4-(3,3-dimethylbutyl)-3-nitroquinoline;ethane 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

N-benzyl-2-chloro-3-nitroquinolin-4-amine
CID 46830485
2-chloro-3-nitro-N-prop-2-enylquinolin-4-amine
CID 59007293
3-nitro-4-pentylquinolin-2-amine
CID 67636144
1,3-dichloro-4-nitroisoquinoline
CID 163932905
4-chloro-2-methyl-3-nitroquinoline
CID 12673397
(2-chloro-3-nitroquinolin-4-yl)imino-triphenyl-lambda5-phosphane
CID 2775494
2-chloro-N-(2-methylpropyl)-3-nitroquinolin-4-amine;4-hydroxy-3-nitro-1H-quinolin-2-one
CID 159729551
2-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethoxy]ethanol
CID 89493332
4-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethyl]benzamide
CID 139793784
4-chloro-N-methyl-3-nitroquinolin-2-amine
CID 70975596
tert-butyl N-[(E)-4-[(2-chloro-3-nitroquinolin-4-yl)amino]-3-methylbut-2-enyl]carbamate
CID 177290893
2,4-dichloro-6-ethoxy-3-nitroquinoline
CID 97181878

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,3-dimethylbutyl)-3-nitroquinoline;ethane?
The IUPAC name of 2-chloro-4-(3,3-dimethylbutyl)-3-nitroquinoline;ethane (CID 123208430) is 2-chloro-4-(3,3-dimethylbutyl)-3-nitroquinoline;ethane.
What is the SMILES notation for 2-chloro-4-(3,3-dimethylbutyl)-3-nitroquinoline;ethane?
The canonical SMILES for 2-chloro-4-(3,3-dimethylbutyl)-3-nitroquinoline;ethane is CC.CC(C)(C)CCc1c([N+](=O)[O-])c(Cl)nc2ccccc12.
What is the InChIKey of 2-chloro-4-(3,3-dimethylbutyl)-3-nitroquinoline;ethane?
The InChIKey is PIFXIHFAAYRJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2.C2H6/c1-15(2,3)9-8-11-10-6-4-5-7-12(10)17-14(16)13(11)18(19)20;1-2/h4-7H,8-9H2,1-3H3;1-2H3.
What are the key properties of 2-chloro-4-(3,3-dimethylbutyl)-3-nitroquinoline;ethane?
2-chloro-4-(3,3-dimethylbutyl)-3-nitroquinoline;ethane has a molecular weight of 322.84 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,3-dimethylbutyl)-3-nitroquinoline;ethane is sourced from PubChem (CID 123208430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).