2-bromo-N-butyl-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-5-nitrobenzamide

C21H18BrN3O5 — CID 10874379

IUPAC2-bromo-N-butyl-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-5-nitrobenzamide
SMILESCCCCN(C(=O)c1cc([N+](=O)[O-])ccc1Br)c1ccnc2cc3c(cc12)OCO3
InChIInChI=1S/C21H18BrN3O5/c1-2-3-8-24(21(26)14-9-13(25(27)28)4-5-16(14)22)18-6-7-23-17-11-20-19(10-15(17)18)29-12-30-20/h4-7,9-11H,2-3,8,12H2,1H3
InChIKeyJJTJVYUIBLPBMY-UHFFFAOYSA-N
MW472.30 g/mol
LogP5.08
Rot. Bonds6

About 2-bromo-N-butyl-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-5-nitrobenzamide

2-bromo-N-butyl-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-5-nitrobenzamide (PubChem CID 10874379) has the molecular formula C21H18BrN3O5 and a molecular weight of 472.30 g/mol. Its IUPAC name is 2-bromo-N-butyl-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-bromo-N-butyl-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-5-nitrobenzamide
PubChem CID10874379
Molecular FormulaC21H18BrN3O5
Molecular Weight472.30 g/mol
Exact Mass471.04
IUPAC Name2-bromo-N-butyl-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-5-nitrobenzamide
SMILESCCCCN(C(=O)c1cc([N+](=O)[O-])ccc1Br)c1ccnc2cc3c(cc12)OCO3
InChIInChI=1S/C21H18BrN3O5/c1-2-3-8-24(21(26)14-9-13(25(27)28)4-5-16(14)22)18-6-7-23-17-11-20-19(10-15(17)18)29-12-30-20/h4-7,9-11H,2-3,8,12H2,1H3
InChIKeyJJTJVYUIBLPBMY-UHFFFAOYSA-N
XLogP5.08
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.30
LogP ≤ 55.08
H-Bond Donors ≤ 50
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'}

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Related Compounds

N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-iodo-4,5-dimethoxybenzamide
CID 22139496
N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-iodo-4,5-dimethoxybenzamide
CID 66629643
2-chloro-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-5-nitrobenzamide
CID 41345852
2-amino-N-butyl-N-ethyl-5-nitrobenzamide
CID 62072954
2-bromo-5-nitro-N-octylbenzamide
CID 115567380
2-bromo-5-nitro-N-[[(2S)-oxan-2-yl]methyl]-N-propylbenzamide
CID 99805228
2-bromo-5-nitro-N-[[(2R)-oxan-2-yl]methyl]-N-propylbenzamide
CID 99805229
2-bromo-5-nitro-N-[2-(propylamino)ethyl]benzamide
CID 62657860
2-bromo-N-[(1-ethylcyclopentyl)methyl]-5-nitrobenzamide
CID 103766411
4-bromo-N,N-dibutyl-3-nitrobenzamide
CID 43244140
4-([1,3]dioxolo[4,5-g]quinolin-8-yl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepin-5-one
CID 11025603
2-bromo-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 102861545

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-butyl-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-5-nitrobenzamide?
The IUPAC name of 2-bromo-N-butyl-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-5-nitrobenzamide (CID 10874379) is 2-bromo-N-butyl-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-bromo-N-butyl-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-5-nitrobenzamide?
The canonical SMILES for 2-bromo-N-butyl-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-5-nitrobenzamide is CCCCN(C(=O)c1cc([N+](=O)[O-])ccc1Br)c1ccnc2cc3c(cc12)OCO3.
What is the InChIKey of 2-bromo-N-butyl-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-5-nitrobenzamide?
The InChIKey is JJTJVYUIBLPBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O5/c1-2-3-8-24(21(26)14-9-13(25(27)28)4-5-16(14)22)18-6-7-23-17-11-20-19(10-15(17)18)29-12-30-20/h4-7,9-11H,2-3,8,12H2,1H3.
What are the key properties of 2-bromo-N-butyl-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-5-nitrobenzamide?
2-bromo-N-butyl-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-5-nitrobenzamide has a molecular weight of 472.30 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-butyl-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-5-nitrobenzamide is sourced from PubChem (CID 10874379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).