11-(5-bromo-2-nitrophenyl)-8,8-dimethyl-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene

C23H17BrN2O2 — CID 90177174

IUPAC11-(5-bromo-2-nitrophenyl)-8,8-dimethyl-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene
SMILESCC1(C)c2ccccc2-n2ccc3cc(-c4cc(Br)ccc4[N+](=O)[O-])cc1c32
InChIInChI=1S/C23H17BrN2O2/c1-23(2)18-5-3-4-6-21(18)25-10-9-14-11-15(12-19(23)22(14)25)17-13-16(24)7-8-20(17)26(27)28/h3-13H,1-2H3
InChIKeyUXWCSHVFHXMHFV-UHFFFAOYSA-N
MW433.31 g/mol
LogP6.61
Rot. Bonds2

About 11-(5-bromo-2-nitrophenyl)-8,8-dimethyl-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene

11-(5-bromo-2-nitrophenyl)-8,8-dimethyl-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene (PubChem CID 90177174) has the molecular formula C23H17BrN2O2 and a molecular weight of 433.31 g/mol. Its IUPAC name is 11-(5-bromo-2-nitrophenyl)-8,8-dimethyl-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene.

Molecular Properties

Compound Name11-(5-bromo-2-nitrophenyl)-8,8-dimethyl-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene
PubChem CID90177174
Molecular FormulaC23H17BrN2O2
Molecular Weight433.31 g/mol
Exact Mass432.05
IUPAC Name11-(5-bromo-2-nitrophenyl)-8,8-dimethyl-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene
SMILESCC1(C)c2ccccc2-n2ccc3cc(-c4cc(Br)ccc4[N+](=O)[O-])cc1c32
InChIInChI=1S/C23H17BrN2O2/c1-23(2)18-5-3-4-6-21(18)25-10-9-14-11-15(12-19(23)22(14)25)17-13-16(24)7-8-20(17)26(27)28/h3-13H,1-2H3
InChIKeyUXWCSHVFHXMHFV-UHFFFAOYSA-N
XLogP6.61
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.31
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-(5-bromo-2-nitrophenyl)-8,8-dimethyl-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene with MolForge

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Related Compounds

8-bromo-2-methyl-5-(2-(pyridin-2-yl)ethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 54582939
2,8-Dibromo-5-methylindolo[3,2-c]quinoline;hydrochloride
CID 57390490
8-Bromo-5-methylindolo[3,2-c]quinoline;hydrochloride
CID 57402766
8-Bromo-5-methyl-2-(trifluoromethyl)indolo[3,2-c]quinoline
CID 118733625
5-Bromo-1-butyl-3-(piperidin-1-ylmethyl)indole
CID 132510886
6-Bromo-2-(4-nitrophenyl)-4-phenylquinoline
CID 2835735
6-bromo-2-[(4-nitrophenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium bromide
CID 46233441
1-Benzyl-5-bromo-3-(piperidin-1-ylmethyl)indole
CID 132510882
5-Methyl-1-[(3-nitrophenyl)methyl]-3-(piperidin-1-ylmethyl)indole
CID 145968031
5-Methyl-1-[(2-nitrophenyl)methyl]-3-(piperidin-1-ylmethyl)indole
CID 145989039
6-bromo-2-[(4-nitrophenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium;hydrobromide
CID 168288758
1-(1-benzyl-5-bromoindol-3-yl)-N,N-dimethylmethanamine
CID 129778447

Frequently Asked Questions

What is the IUPAC name of 11-(5-bromo-2-nitrophenyl)-8,8-dimethyl-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene?
The IUPAC name of 11-(5-bromo-2-nitrophenyl)-8,8-dimethyl-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene (CID 90177174) is 11-(5-bromo-2-nitrophenyl)-8,8-dimethyl-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene.
What is the SMILES notation for 11-(5-bromo-2-nitrophenyl)-8,8-dimethyl-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene?
The canonical SMILES for 11-(5-bromo-2-nitrophenyl)-8,8-dimethyl-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene is CC1(C)c2ccccc2-n2ccc3cc(-c4cc(Br)ccc4[N+](=O)[O-])cc1c32.
What is the InChIKey of 11-(5-bromo-2-nitrophenyl)-8,8-dimethyl-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene?
The InChIKey is UXWCSHVFHXMHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O2/c1-23(2)18-5-3-4-6-21(18)25-10-9-14-11-15(12-19(23)22(14)25)17-13-16(24)7-8-20(17)26(27)28/h3-13H,1-2H3.
What are the key properties of 11-(5-bromo-2-nitrophenyl)-8,8-dimethyl-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene?
11-(5-bromo-2-nitrophenyl)-8,8-dimethyl-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene has a molecular weight of 433.31 g/mol, XLogP of 6.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(5-bromo-2-nitrophenyl)-8,8-dimethyl-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene is sourced from PubChem (CID 90177174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).