1,2,2,4,4-pentamethyl-6-nitro-3-prop-1-en-2-yl-3H-quinoline

C17H24N2O2 — CID 153455142

IUPAC1,2,2,4,4-pentamethyl-6-nitro-3-prop-1-en-2-yl-3H-quinoline
SMILESC=C(C)C1C(C)(C)c2cc([N+](=O)[O-])ccc2N(C)C1(C)C
InChIInChI=1S/C17H24N2O2/c1-11(2)15-16(3,4)13-10-12(19(20)21)8-9-14(13)18(7)17(15,5)6/h8-10,15H,1H2,2-7H3
InChIKeyIABTZZVVYNAKNW-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.29
Rot. Bonds2

About 1,2,2,4,4-pentamethyl-6-nitro-3-prop-1-en-2-yl-3H-quinoline

1,2,2,4,4-pentamethyl-6-nitro-3-prop-1-en-2-yl-3H-quinoline (PubChem CID 153455142) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1,2,2,4,4-pentamethyl-6-nitro-3-prop-1-en-2-yl-3H-quinoline.

Molecular Properties

Compound Name1,2,2,4,4-pentamethyl-6-nitro-3-prop-1-en-2-yl-3H-quinoline
PubChem CID153455142
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name1,2,2,4,4-pentamethyl-6-nitro-3-prop-1-en-2-yl-3H-quinoline
SMILESC=C(C)C1C(C)(C)c2cc([N+](=O)[O-])ccc2N(C)C1(C)C
InChIInChI=1S/C17H24N2O2/c1-11(2)15-16(3,4)13-10-12(19(20)21)8-9-14(13)18(7)17(15,5)6/h8-10,15H,1H2,2-7H3
InChIKeyIABTZZVVYNAKNW-UHFFFAOYSA-N
XLogP4.29
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9,9,10-trimethyl-2-nitroacridine
CID 53253608
1-[(4S)-2,2,4-trimethyl-6-nitro-4-(4-nitrophenyl)-3H-quinolin-1-yl]ethanone
CID 7336078
2-amino-1-(3,3-dimethyl-5-nitro-2H-indol-1-yl)ethanone
CID 82480521
1-[(2R,3S)-4-acetyl-2,3-dimethyl-6-nitro-2,3-dihydroquinoxalin-1-yl]ethanone
CID 7352928
(4aR)-4a,9-dimethyl-6-nitro-3,4-dihydro-2H-carbazole
CID 124578333
1-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]ethanone
CID 63845492
1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-nitro-2-prop-1-en-2-yl-2,3-dihydroindole
CID 89112619
2-ethyl-1-hydroxy-3,3-dimethyl-6-nitro-2H-indole
CID 175192935
1-(3-methylbut-3-enyl)-5-nitroindole-2,3-dione
CID 114472761
6,6-dimethyl-3-(2-methyl-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane
CID 133341058
1-(3,3-dimethyl-6-nitro-1,2-dihydroindol-2-yl)ethanone
CID 66876753
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712

Frequently Asked Questions

What is the IUPAC name of 1,2,2,4,4-pentamethyl-6-nitro-3-prop-1-en-2-yl-3H-quinoline?
The IUPAC name of 1,2,2,4,4-pentamethyl-6-nitro-3-prop-1-en-2-yl-3H-quinoline (CID 153455142) is 1,2,2,4,4-pentamethyl-6-nitro-3-prop-1-en-2-yl-3H-quinoline.
What is the SMILES notation for 1,2,2,4,4-pentamethyl-6-nitro-3-prop-1-en-2-yl-3H-quinoline?
The canonical SMILES for 1,2,2,4,4-pentamethyl-6-nitro-3-prop-1-en-2-yl-3H-quinoline is C=C(C)C1C(C)(C)c2cc([N+](=O)[O-])ccc2N(C)C1(C)C.
What is the InChIKey of 1,2,2,4,4-pentamethyl-6-nitro-3-prop-1-en-2-yl-3H-quinoline?
The InChIKey is IABTZZVVYNAKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-11(2)15-16(3,4)13-10-12(19(20)21)8-9-14(13)18(7)17(15,5)6/h8-10,15H,1H2,2-7H3.
What are the key properties of 1,2,2,4,4-pentamethyl-6-nitro-3-prop-1-en-2-yl-3H-quinoline?
1,2,2,4,4-pentamethyl-6-nitro-3-prop-1-en-2-yl-3H-quinoline has a molecular weight of 288.39 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,4,4-pentamethyl-6-nitro-3-prop-1-en-2-yl-3H-quinoline is sourced from PubChem (CID 153455142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).