6-bromo-N-[4-(3-methyloxetan-3-yl)phenyl]-3-nitroquinolin-4-amine

C19H16BrN3O3 — CID 90422926

IUPAC6-bromo-N-[4-(3-methyloxetan-3-yl)phenyl]-3-nitroquinolin-4-amine
SMILESCC1(c2ccc(Nc3c([N+](=O)[O-])cnc4ccc(Br)cc34)cc2)COC1
InChIInChI=1S/C19H16BrN3O3/c1-19(10-26-11-19)12-2-5-14(6-3-12)22-18-15-8-13(20)4-7-16(15)21-9-17(18)23(24)25/h2-9H,10-11H2,1H3,(H,21,22)
InChIKeySRKUNUCOQLBIPK-UHFFFAOYSA-N
MW414.26 g/mol
LogP4.94
Rot. Bonds4

About 6-bromo-N-[4-(3-methyloxetan-3-yl)phenyl]-3-nitroquinolin-4-amine

6-bromo-N-[4-(3-methyloxetan-3-yl)phenyl]-3-nitroquinolin-4-amine (PubChem CID 90422926) has the molecular formula C19H16BrN3O3 and a molecular weight of 414.26 g/mol. Its IUPAC name is 6-bromo-N-[4-(3-methyloxetan-3-yl)phenyl]-3-nitroquinolin-4-amine.

Molecular Properties

Compound Name6-bromo-N-[4-(3-methyloxetan-3-yl)phenyl]-3-nitroquinolin-4-amine
PubChem CID90422926
Molecular FormulaC19H16BrN3O3
Molecular Weight414.26 g/mol
Exact Mass413.04
IUPAC Name6-bromo-N-[4-(3-methyloxetan-3-yl)phenyl]-3-nitroquinolin-4-amine
SMILESCC1(c2ccc(Nc3c([N+](=O)[O-])cnc4ccc(Br)cc34)cc2)COC1
InChIInChI=1S/C19H16BrN3O3/c1-19(10-26-11-19)12-2-5-14(6-3-12)22-18-15-8-13(20)4-7-16(15)21-9-17(18)23(24)25/h2-9H,10-11H2,1H3,(H,21,22)
InChIKeySRKUNUCOQLBIPK-UHFFFAOYSA-N
XLogP4.94
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[4-(3-methyloxetan-3-yl)phenyl]-3-nitroquinolin-4-amine?
The IUPAC name of 6-bromo-N-[4-(3-methyloxetan-3-yl)phenyl]-3-nitroquinolin-4-amine (CID 90422926) is 6-bromo-N-[4-(3-methyloxetan-3-yl)phenyl]-3-nitroquinolin-4-amine.
What is the SMILES notation for 6-bromo-N-[4-(3-methyloxetan-3-yl)phenyl]-3-nitroquinolin-4-amine?
The canonical SMILES for 6-bromo-N-[4-(3-methyloxetan-3-yl)phenyl]-3-nitroquinolin-4-amine is CC1(c2ccc(Nc3c([N+](=O)[O-])cnc4ccc(Br)cc34)cc2)COC1.
What is the InChIKey of 6-bromo-N-[4-(3-methyloxetan-3-yl)phenyl]-3-nitroquinolin-4-amine?
The InChIKey is SRKUNUCOQLBIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O3/c1-19(10-26-11-19)12-2-5-14(6-3-12)22-18-15-8-13(20)4-7-16(15)21-9-17(18)23(24)25/h2-9H,10-11H2,1H3,(H,21,22).
What are the key properties of 6-bromo-N-[4-(3-methyloxetan-3-yl)phenyl]-3-nitroquinolin-4-amine?
6-bromo-N-[4-(3-methyloxetan-3-yl)phenyl]-3-nitroquinolin-4-amine has a molecular weight of 414.26 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[4-(3-methyloxetan-3-yl)phenyl]-3-nitroquinolin-4-amine is sourced from PubChem (CID 90422926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).