(1S,2R,10S,11R,12S)-10-(6-bromo-1,3-benzodioxol-5-yl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene

C21H19BrN2O4 — CID 126343528

IUPAC(1S,2R,10S,11R,12S)-10-(6-bromo-1,3-benzodioxol-5-yl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
SMILESO=[N+]([O-])c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1cc3c(cc1Br)OCO3)N2
InChIInChI=1S/C21H19BrN2O4/c22-15-8-18-17(27-9-28-18)7-13(15)21-20-11-2-1-10(5-11)19(20)14-6-12(24(25)26)3-4-16(14)23-21/h3-4,6-8,10-11,19-21,23H,1-2,5,9H2/t10-,11-,19-,20+,21+/m0/s1
InChIKeyUJRLGRNFSALBKI-NMCONKOPSA-N
MW443.30 g/mol
LogP5.38
Rot. Bonds2

About (1S,2R,10S,11R,12S)-10-(6-bromo-1,3-benzodioxol-5-yl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene

(1S,2R,10S,11R,12S)-10-(6-bromo-1,3-benzodioxol-5-yl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene (PubChem CID 126343528) has the molecular formula C21H19BrN2O4 and a molecular weight of 443.30 g/mol. Its IUPAC name is (1S,2R,10S,11R,12S)-10-(6-bromo-1,3-benzodioxol-5-yl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene.

Molecular Properties

Compound Name(1S,2R,10S,11R,12S)-10-(6-bromo-1,3-benzodioxol-5-yl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
PubChem CID126343528
Molecular FormulaC21H19BrN2O4
Molecular Weight443.30 g/mol
Exact Mass442.05
IUPAC Name(1S,2R,10S,11R,12S)-10-(6-bromo-1,3-benzodioxol-5-yl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
SMILESO=[N+]([O-])c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1cc3c(cc1Br)OCO3)N2
InChIInChI=1S/C21H19BrN2O4/c22-15-8-18-17(27-9-28-18)7-13(15)21-20-11-2-1-10(5-11)19(20)14-6-12(24(25)26)3-4-16(14)23-21/h3-4,6-8,10-11,19-21,23H,1-2,5,9H2/t10-,11-,19-,20+,21+/m0/s1
InChIKeyUJRLGRNFSALBKI-NMCONKOPSA-N
XLogP5.38
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.30
LogP ≤ 55.38
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

(1S,2R,10R,11R,12S)-5-nitro-10-(4-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
CID 126000768
(1S,2S,10S,11S,12R)-10-(2-chlorophenyl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
CID 11900725
(1S,2S,10R,11S,12R)-10-(2-chlorophenyl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
CID 11900726
(1S,2S,10R,11R,12S)-10-(2-fluorophenyl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
CID 18390338
(1S,2S,10R,11R,12S)-10-(2-methoxyphenyl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
CID 126001462
(1S,2R,10R,11S,12S)-10-(3,4-dimethoxyphenyl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
CID 126343821
methyl 4-[(1S,2S,10R,11R,12S)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoate
CID 126003606
(1S,2R,10R,11S,12S)-10-(4-methoxy-3-nitrophenyl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
CID 126001443
(1S,2S,10R,11S,12S)-10-[4-[(4-methylphenyl)methoxy]phenyl]-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
CID 126001584
(1S,2S,10R,11R,12S)-10-[4-[(4-methylphenyl)methoxy]phenyl]-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
CID 126001585
(6R,6aR,11bS)-6-(1,3-benzodioxol-5-yl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
CID 126004349
ethyl (1S,2R,10S,11S,12S)-10-(4-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylate
CID 124826487

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10S,11R,12S)-10-(6-bromo-1,3-benzodioxol-5-yl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene?
The IUPAC name of (1S,2R,10S,11R,12S)-10-(6-bromo-1,3-benzodioxol-5-yl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene (CID 126343528) is (1S,2R,10S,11R,12S)-10-(6-bromo-1,3-benzodioxol-5-yl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene.
What is the SMILES notation for (1S,2R,10S,11R,12S)-10-(6-bromo-1,3-benzodioxol-5-yl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene?
The canonical SMILES for (1S,2R,10S,11R,12S)-10-(6-bromo-1,3-benzodioxol-5-yl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene is O=[N+]([O-])c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1cc3c(cc1Br)OCO3)N2.
What is the InChIKey of (1S,2R,10S,11R,12S)-10-(6-bromo-1,3-benzodioxol-5-yl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene?
The InChIKey is UJRLGRNFSALBKI-NMCONKOPSA-N. The full InChI is InChI=1S/C21H19BrN2O4/c22-15-8-18-17(27-9-28-18)7-13(15)21-20-11-2-1-10(5-11)19(20)14-6-12(24(25)26)3-4-16(14)23-21/h3-4,6-8,10-11,19-21,23H,1-2,5,9H2/t10-,11-,19-,20+,21+/m0/s1.
What are the key properties of (1S,2R,10S,11R,12S)-10-(6-bromo-1,3-benzodioxol-5-yl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene?
(1S,2R,10S,11R,12S)-10-(6-bromo-1,3-benzodioxol-5-yl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene has a molecular weight of 443.30 g/mol, XLogP of 5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10S,11R,12S)-10-(6-bromo-1,3-benzodioxol-5-yl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene is sourced from PubChem (CID 126343528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).