3-bromo-1-methoxy-4-nitroquinolin-1-ium perchlorate

C10H8BrClN2O7 — CID 10407635

IUPAC3-bromo-1-methoxy-4-nitroquinolin-1-ium perchlorate
SMILESCO[n+]1cc(Br)c([N+](=O)[O-])c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C10H8BrN2O3.ClHO4/c1-16-12-6-8(11)10(13(14)15)7-4-2-3-5-9(7)12;2-1(3,4)5/h2-6H,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyOIQFZRDEOCJIMP-UHFFFAOYSA-M
MW383.54 g/mol
LogP-2.90
Rot. Bonds2

About 3-bromo-1-methoxy-4-nitroquinolin-1-ium perchlorate

3-bromo-1-methoxy-4-nitroquinolin-1-ium perchlorate (PubChem CID 10407635) has the molecular formula C10H8BrClN2O7 and a molecular weight of 383.54 g/mol. Its IUPAC name is 3-bromo-1-methoxy-4-nitroquinolin-1-ium perchlorate.

Molecular Properties

Compound Name3-bromo-1-methoxy-4-nitroquinolin-1-ium perchlorate
PubChem CID10407635
Molecular FormulaC10H8BrClN2O7
Molecular Weight383.54 g/mol
Exact Mass381.92
IUPAC Name3-bromo-1-methoxy-4-nitroquinolin-1-ium perchlorate
SMILESCO[n+]1cc(Br)c([N+](=O)[O-])c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C10H8BrN2O3.ClHO4/c1-16-12-6-8(11)10(13(14)15)7-4-2-3-5-9(7)12;2-1(3,4)5/h2-6H,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyOIQFZRDEOCJIMP-UHFFFAOYSA-M
XLogP-2.90
TPSA148.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 5-2.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

9-bromo-10-nitrophenanthrene
CID 5166828
9-chloro-10-nitroanthracene
CID 44718980
6-bromo-1-methyl-5-nitroisoquinoline
CID 154728520
4-[methyl-(4-nitro-1-oxidoquinolin-1-ium-3-yl)amino]phenol
CID 70419734
1-bromo-4-methoxy-3-nitro-2-phenoxybenzene
CID 118093960
1-methoxy-3-methyl-4-nitronaphthalene-2-carboxylic acid
CID 67739880
1-bromo-3,4-dimethoxy-2-nitrobenzene
CID 66522885
(10-nitroanthracen-9-yl) acetate
CID 177437243
1,3-dichloro-4-nitroisoquinoline
CID 163932905
1,6-dimethyl-5-nitroquinolin-1-ium iodide
CID 66522953
5-bromo-1-nitronaphthalen-2-amine
CID 10801757
1-(dimethoxymethyl)-4-nitronaphthalene-2,3-diol
CID 118586883

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methoxy-4-nitroquinolin-1-ium perchlorate?
The IUPAC name of 3-bromo-1-methoxy-4-nitroquinolin-1-ium perchlorate (CID 10407635) is 3-bromo-1-methoxy-4-nitroquinolin-1-ium perchlorate.
What is the SMILES notation for 3-bromo-1-methoxy-4-nitroquinolin-1-ium perchlorate?
The canonical SMILES for 3-bromo-1-methoxy-4-nitroquinolin-1-ium perchlorate is CO[n+]1cc(Br)c([N+](=O)[O-])c2ccccc21.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 3-bromo-1-methoxy-4-nitroquinolin-1-ium perchlorate?
The InChIKey is OIQFZRDEOCJIMP-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8BrN2O3.ClHO4/c1-16-12-6-8(11)10(13(14)15)7-4-2-3-5-9(7)12;2-1(3,4)5/h2-6H,1H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 3-bromo-1-methoxy-4-nitroquinolin-1-ium perchlorate?
3-bromo-1-methoxy-4-nitroquinolin-1-ium perchlorate has a molecular weight of 383.54 g/mol, XLogP of -2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methoxy-4-nitroquinolin-1-ium perchlorate is sourced from PubChem (CID 10407635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).