(1R,3S,5R,7S,9S,11R)-2,6,8,10,12-pentanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane-4-carbaldehyde

C7H7N11O11 — CID 139077972

IUPAC(1R,3S,5R,7S,9S,11R)-2,6,8,10,12-pentanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane-4-carbaldehyde
SMILESO=CN1[C@H]2[C@H]3N([N+](=O)[O-])[C@H]4[C@@H]1N([N+](=O)[O-])[C@@H]([C@H](N3[N+](=O)[O-])N2[N+](=O)[O-])N4[N+](=O)[O-]
InChIInChI=1S/C7H7N11O11/c19-1-8-2-4-11(16(24)25)5-3(8)10(15(22)23)7(13(5)18(28)29)6(9(2)14(20)21)12(4)17(26)27/h1-7H/t2-,3+,4+,5-,6+,7-
InChIKeyNYUZTHOGZQNMTL-BEOVHNCFSA-N
MW421.20 g/mol
LogP-4.08
Rot. Bonds6

About (1R,3S,5R,7S,9S,11R)-2,6,8,10,12-pentanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane-4-carbaldehyde

(1R,3S,5R,7S,9S,11R)-2,6,8,10,12-pentanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane-4-carbaldehyde (PubChem CID 139077972) has the molecular formula C7H7N11O11 and a molecular weight of 421.20 g/mol. Its IUPAC name is (1R,3S,5R,7S,9S,11R)-2,6,8,10,12-pentanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane-4-carbaldehyde.

Molecular Properties

Compound Name(1R,3S,5R,7S,9S,11R)-2,6,8,10,12-pentanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane-4-carbaldehyde
PubChem CID139077972
Molecular FormulaC7H7N11O11
Molecular Weight421.20 g/mol
Exact Mass421.03
IUPAC Name(1R,3S,5R,7S,9S,11R)-2,6,8,10,12-pentanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane-4-carbaldehyde
SMILESO=CN1[C@H]2[C@H]3N([N+](=O)[O-])[C@H]4[C@@H]1N([N+](=O)[O-])[C@@H]([C@H](N3[N+](=O)[O-])N2[N+](=O)[O-])N4[N+](=O)[O-]
InChIInChI=1S/C7H7N11O11/c19-1-8-2-4-11(16(24)25)5-3(8)10(15(22)23)7(13(5)18(28)29)6(9(2)14(20)21)12(4)17(26)27/h1-7H/t2-,3+,4+,5-,6+,7-
InChIKeyNYUZTHOGZQNMTL-BEOVHNCFSA-N
XLogP-4.08
TPSA252.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.20
LogP ≤ 5-4.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1R,3S,5R,7S,9S,11R)-2,6,8,10,12-pentanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;methane
CID 158734747
(3S,5R,9S,11R)-2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;naphthalene-1,4-dione
CID 139147480
4,6,8,12-tetraacetyl-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane-2,10-dicarbaldehyde
CID 10960158
copper;nitroformaldehyde
CID 174703670
CID 177464823
CID 177464823
sodium;formic acid;nitrate
CID 21490945
copper;formic acid;dinitrate
CID 159980525
1,4-dinitropyrazine
CID 175415931
palladium(2+) nitrate
CID 15793330
niobium(3+) trinitrate
CID 14693735
ruthenium(3+) nitrate
CID 21124620
technetium(7+) heptanitrate
CID 23031034

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,7S,9S,11R)-2,6,8,10,12-pentanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane-4-carbaldehyde?
The IUPAC name of (1R,3S,5R,7S,9S,11R)-2,6,8,10,12-pentanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane-4-carbaldehyde (CID 139077972) is (1R,3S,5R,7S,9S,11R)-2,6,8,10,12-pentanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane-4-carbaldehyde.
What is the SMILES notation for (1R,3S,5R,7S,9S,11R)-2,6,8,10,12-pentanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane-4-carbaldehyde?
The canonical SMILES for (1R,3S,5R,7S,9S,11R)-2,6,8,10,12-pentanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane-4-carbaldehyde is O=CN1[C@H]2[C@H]3N([N+](=O)[O-])[C@H]4[C@@H]1N([N+](=O)[O-])[C@@H]([C@H](N3[N+](=O)[O-])N2[N+](=O)[O-])N4[N+](=O)[O-].
What is the InChIKey of (1R,3S,5R,7S,9S,11R)-2,6,8,10,12-pentanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane-4-carbaldehyde?
The InChIKey is NYUZTHOGZQNMTL-BEOVHNCFSA-N. The full InChI is InChI=1S/C7H7N11O11/c19-1-8-2-4-11(16(24)25)5-3(8)10(15(22)23)7(13(5)18(28)29)6(9(2)14(20)21)12(4)17(26)27/h1-7H/t2-,3+,4+,5-,6+,7-.
What are the key properties of (1R,3S,5R,7S,9S,11R)-2,6,8,10,12-pentanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane-4-carbaldehyde?
(1R,3S,5R,7S,9S,11R)-2,6,8,10,12-pentanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane-4-carbaldehyde has a molecular weight of 421.20 g/mol, XLogP of -4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,7S,9S,11R)-2,6,8,10,12-pentanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane-4-carbaldehyde is sourced from PubChem (CID 139077972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).