7-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-2,7-diazaspiro[3.5]nonane

C15H20BrN3O3 — CID 154588578

IUPAC7-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-2,7-diazaspiro[3.5]nonane
SMILESCOc1cc(N2CCC3(CC2)CN(C)C3)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20BrN3O3/c1-17-9-15(10-17)3-5-18(6-4-15)12-8-14(22-2)13(19(20)21)7-11(12)16/h7-8H,3-6,9-10H2,1-2H3
InChIKeyPNDVDBZBPZVGEV-UHFFFAOYSA-N
MW370.25 g/mol
LogP2.90
Rot. Bonds3

About 7-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-2,7-diazaspiro[3.5]nonane

7-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-2,7-diazaspiro[3.5]nonane (PubChem CID 154588578) has the molecular formula C15H20BrN3O3 and a molecular weight of 370.25 g/mol. Its IUPAC name is 7-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-2,7-diazaspiro[3.5]nonane.

Molecular Properties

Compound Name7-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-2,7-diazaspiro[3.5]nonane
PubChem CID154588578
Molecular FormulaC15H20BrN3O3
Molecular Weight370.25 g/mol
Exact Mass369.07
IUPAC Name7-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-2,7-diazaspiro[3.5]nonane
SMILESCOc1cc(N2CCC3(CC2)CN(C)C3)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20BrN3O3/c1-17-9-15(10-17)3-5-18(6-4-15)12-8-14(22-2)13(19(20)21)7-11(12)16/h7-8H,3-6,9-10H2,1-2H3
InChIKeyPNDVDBZBPZVGEV-UHFFFAOYSA-N
XLogP2.90
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 52.90
H-Bond Donors ≤ 50
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

1-(2-bromo-5-methoxy-4-nitrophenyl)pyrrolidine
CID 169490477
(3aS,6aR)-5-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 167322894
1-(2-bromo-5-methoxy-4-nitrophenyl)-3-methylpiperidine
CID 169490487
3-(2-fluoro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane
CID 118639741
7-(2-fluoro-5-methoxy-4-nitrophenyl)-N,N-dimethyl-7-azaspiro[3.5]nonan-2-amine
CID 177085209
4-(4-bromo-5-methoxy-2-nitrophenyl)piperazine-1-carbaldehyde
CID 155146931
[4-(2-bromo-5-methoxy-4-nitrophenyl)-1-propan-2-ylpiperazin-2-yl]methanol
CID 168838585
1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine
CID 616606
1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine
CID 163617744
3-(5-methoxy-2-methyl-4-nitrophenyl)-9-(piperidin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 164853501
1-(2,4-dimethoxy-5-nitrophenyl)piperazine
CID 4738746
1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-4-amine
CID 107260420

Frequently Asked Questions

What is the IUPAC name of 7-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-2,7-diazaspiro[3.5]nonane?
The IUPAC name of 7-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-2,7-diazaspiro[3.5]nonane (CID 154588578) is 7-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-2,7-diazaspiro[3.5]nonane.
What is the SMILES notation for 7-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-2,7-diazaspiro[3.5]nonane?
The canonical SMILES for 7-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-2,7-diazaspiro[3.5]nonane is COc1cc(N2CCC3(CC2)CN(C)C3)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 7-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-2,7-diazaspiro[3.5]nonane?
The InChIKey is PNDVDBZBPZVGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O3/c1-17-9-15(10-17)3-5-18(6-4-15)12-8-14(22-2)13(19(20)21)7-11(12)16/h7-8H,3-6,9-10H2,1-2H3.
What are the key properties of 7-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-2,7-diazaspiro[3.5]nonane?
7-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-2,7-diazaspiro[3.5]nonane has a molecular weight of 370.25 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-2,7-diazaspiro[3.5]nonane is sourced from PubChem (CID 154588578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).