(5S)-12-nitro-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene

C14H16N3O2+ — CID 6948931

IUPAC(5S)-12-nitro-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
SMILESO=[N+]([O-])c1ccc2c(c1)c1c3n2CC[NH2+][C@H]3CCC1
InChIInChI=1S/C14H15N3O2/c18-17(19)9-4-5-13-11(8-9)10-2-1-3-12-14(10)16(13)7-6-15-12/h4-5,8,12,15H,1-3,6-7H2/p+1/t12-/m0/s1
InChIKeyFNZMEEORMKLWGG-LBPRGKRZSA-O
MW258.30 g/mol
LogP1.50
Rot. Bonds1

About (5S)-12-nitro-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene

(5S)-12-nitro-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene (PubChem CID 6948931) has the molecular formula C14H16N3O2+ and a molecular weight of 258.30 g/mol. Its IUPAC name is (5S)-12-nitro-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene.

Molecular Properties

Compound Name(5S)-12-nitro-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
PubChem CID6948931
Molecular FormulaC14H16N3O2+
Molecular Weight258.30 g/mol
Exact Mass258.12
IUPAC Name(5S)-12-nitro-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
SMILESO=[N+]([O-])c1ccc2c(c1)c1c3n2CC[NH2+][C@H]3CCC1
InChIInChI=1S/C14H15N3O2/c18-17(19)9-4-5-13-11(8-9)10-2-1-3-12-14(10)16(13)7-6-15-12/h4-5,8,12,15H,1-3,6-7H2/p+1/t12-/m0/s1
InChIKeyFNZMEEORMKLWGG-LBPRGKRZSA-O
XLogP1.50
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylic acid
CID 3297145
(5S)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carbohydrazide
CID 7542883
14-methyl-6-[(4-nitrophenyl)methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 2867884
(5R)-14-methyl-6-[(2-nitrophenyl)methyl]-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 7463969
2,5-dimethyl-8-nitro-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 82232102
3-cyclopentyl-1-methyl-5-nitroindole
CID 118352579
14-methyl-6-[(2-nitrophenyl)methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 2867883
3,6-dinitro-9-[[(2R)-oxiran-2-yl]methyl]carbazole
CID 7038016
(5S)-12-methyl-4-nitroso-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 7059919
3-iodo-6-nitro-1-(oxan-2-yl)indazole
CID 23577850
(5R)-12-bromo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 755461
3-[(5R)-12-cyclohexyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propanoate
CID 6968696

Frequently Asked Questions

What is the IUPAC name of (5S)-12-nitro-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
The IUPAC name of (5S)-12-nitro-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene (CID 6948931) is (5S)-12-nitro-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene.
What is the SMILES notation for (5S)-12-nitro-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
The canonical SMILES for (5S)-12-nitro-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene is O=[N+]([O-])c1ccc2c(c1)c1c3n2CC[NH2+][C@H]3CCC1.
What is the InChIKey of (5S)-12-nitro-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
The InChIKey is FNZMEEORMKLWGG-LBPRGKRZSA-O. The full InChI is InChI=1S/C14H15N3O2/c18-17(19)9-4-5-13-11(8-9)10-2-1-3-12-14(10)16(13)7-6-15-12/h4-5,8,12,15H,1-3,6-7H2/p+1/t12-/m0/s1.
What are the key properties of (5S)-12-nitro-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
(5S)-12-nitro-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene has a molecular weight of 258.30 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-12-nitro-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene is sourced from PubChem (CID 6948931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).