(5-bromo-2-methoxyphenyl)methyl-methyl-[(5-nitro-2-oxo-1-pyridinyl)methyl]azanium

C15H17BrN3O4+ — CID 9239773

IUPAC(5-bromo-2-methoxyphenyl)methyl-methyl-[(5-nitro-2-oxo-1-pyridinyl)methyl]azanium
SMILESCOc1ccc(Br)cc1C[NH+](C)Cn1cc([N+](=O)[O-])ccc1=O
InChIInChI=1S/C15H16BrN3O4/c1-17(8-11-7-12(16)3-5-14(11)23-2)10-18-9-13(19(21)22)4-6-15(18)20/h3-7,9H,8,10H2,1-2H3/p+1
InChIKeyLAKWROPVTCDXDQ-UHFFFAOYSA-O
MW383.22 g/mol
LogP1.20
Rot. Bonds6

About (5-bromo-2-methoxyphenyl)methyl-methyl-[(5-nitro-2-oxo-1-pyridinyl)methyl]azanium

(5-bromo-2-methoxyphenyl)methyl-methyl-[(5-nitro-2-oxo-1-pyridinyl)methyl]azanium (PubChem CID 9239773) has the molecular formula C15H17BrN3O4+ and a molecular weight of 383.22 g/mol. Its IUPAC name is (5-bromo-2-methoxyphenyl)methyl-methyl-[(5-nitro-2-oxo-1-pyridinyl)methyl]azanium.

Molecular Properties

Compound Name(5-bromo-2-methoxyphenyl)methyl-methyl-[(5-nitro-2-oxo-1-pyridinyl)methyl]azanium
PubChem CID9239773
Molecular FormulaC15H17BrN3O4+
Molecular Weight383.22 g/mol
Exact Mass382.04
IUPAC Name(5-bromo-2-methoxyphenyl)methyl-methyl-[(5-nitro-2-oxo-1-pyridinyl)methyl]azanium
SMILESCOc1ccc(Br)cc1C[NH+](C)Cn1cc([N+](=O)[O-])ccc1=O
InChIInChI=1S/C15H16BrN3O4/c1-17(8-11-7-12(16)3-5-14(11)23-2)10-18-9-13(19(21)22)4-6-15(18)20/h3-7,9H,8,10H2,1-2H3/p+1
InChIKeyLAKWROPVTCDXDQ-UHFFFAOYSA-O
XLogP1.20
TPSA78.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.22
LogP ≤ 51.20
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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Related Compounds

(2-chloro-6-fluorophenyl)methyl-methyl-[(5-nitro-2-oxo-1-pyridinyl)methyl]azanium
CID 9243923
N-[(5-bromo-2-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717802
N-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline
CID 43686199
(5-bromo-2-methoxyphenyl)methyl-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium
CID 2575587
2-[(5-bromo-2-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 8808860
2-[(5-bromo-2-fluorophenoxy)methyl]-1-methoxy-4-nitrobenzene
CID 114672725
2,4-dibromo-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 63492407
1-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-2-one
CID 38895977
4-bromo-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline
CID 79524837
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
[4-bromo-2-(2-methoxy-5-nitrophenoxy)phenyl]methanamine
CID 61032055
5-bromo-1-[(5-methoxy-2-nitrophenyl)methyl]pyridin-2-one
CID 75377330

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methoxyphenyl)methyl-methyl-[(5-nitro-2-oxo-1-pyridinyl)methyl]azanium?
The IUPAC name of (5-bromo-2-methoxyphenyl)methyl-methyl-[(5-nitro-2-oxo-1-pyridinyl)methyl]azanium (CID 9239773) is (5-bromo-2-methoxyphenyl)methyl-methyl-[(5-nitro-2-oxo-1-pyridinyl)methyl]azanium.
What is the SMILES notation for (5-bromo-2-methoxyphenyl)methyl-methyl-[(5-nitro-2-oxo-1-pyridinyl)methyl]azanium?
The canonical SMILES for (5-bromo-2-methoxyphenyl)methyl-methyl-[(5-nitro-2-oxo-1-pyridinyl)methyl]azanium is COc1ccc(Br)cc1C[NH+](C)Cn1cc([N+](=O)[O-])ccc1=O.
What is the InChIKey of (5-bromo-2-methoxyphenyl)methyl-methyl-[(5-nitro-2-oxo-1-pyridinyl)methyl]azanium?
The InChIKey is LAKWROPVTCDXDQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16BrN3O4/c1-17(8-11-7-12(16)3-5-14(11)23-2)10-18-9-13(19(21)22)4-6-15(18)20/h3-7,9H,8,10H2,1-2H3/p+1.
What are the key properties of (5-bromo-2-methoxyphenyl)methyl-methyl-[(5-nitro-2-oxo-1-pyridinyl)methyl]azanium?
(5-bromo-2-methoxyphenyl)methyl-methyl-[(5-nitro-2-oxo-1-pyridinyl)methyl]azanium has a molecular weight of 383.22 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methoxyphenyl)methyl-methyl-[(5-nitro-2-oxo-1-pyridinyl)methyl]azanium is sourced from PubChem (CID 9239773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).