(1S,4S,6S,10S)-5,11-dinitrohexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane

C12H12N2O4 — CID 125036320

IUPAC(1S,4S,6S,10S)-5,11-dinitrohexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
SMILESO=[N+]([O-])C1[C@H]2C3C4C5C3[C@H]3C2C([C@H]41)[C@H]5C3[N+](=O)[O-]
InChIInChI=1S/C12H12N2O4/c15-13(16)11-7-1-2-4-3(1)9(11)6-5(7)8(2)12(10(4)6)14(17)18/h1-12H/t1?,2?,3?,4?,5?,6?,7-,8-,9-,10-,11?,12?/m0/s1
InChIKeyVRRKKZACJDWASH-WKSWPHAJSA-N
MW248.24 g/mol
LogP0.52
Rot. Bonds2

About (1S,4S,6S,10S)-5,11-dinitrohexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane

(1S,4S,6S,10S)-5,11-dinitrohexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane (PubChem CID 125036320) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is (1S,4S,6S,10S)-5,11-dinitrohexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane.

Molecular Properties

Compound Name(1S,4S,6S,10S)-5,11-dinitrohexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
PubChem CID125036320
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name(1S,4S,6S,10S)-5,11-dinitrohexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
SMILESO=[N+]([O-])C1[C@H]2C3C4C5C3[C@H]3C2C([C@H]41)[C@H]5C3[N+](=O)[O-]
InChIInChI=1S/C12H12N2O4/c15-13(16)11-7-1-2-4-3(1)9(11)6-5(7)8(2)12(10(4)6)14(17)18/h1-12H/t1?,2?,3?,4?,5?,6?,7-,8-,9-,10-,11?,12?/m0/s1
InChIKeyVRRKKZACJDWASH-WKSWPHAJSA-N
XLogP0.52
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S,10S)-5,11-dinitrohexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane?
The IUPAC name of (1S,4S,6S,10S)-5,11-dinitrohexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane (CID 125036320) is (1S,4S,6S,10S)-5,11-dinitrohexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane.
What is the SMILES notation for (1S,4S,6S,10S)-5,11-dinitrohexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane?
The canonical SMILES for (1S,4S,6S,10S)-5,11-dinitrohexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane is O=[N+]([O-])C1[C@H]2C3C4C5C3[C@H]3C2C([C@H]41)[C@H]5C3[N+](=O)[O-].
What is the InChIKey of (1S,4S,6S,10S)-5,11-dinitrohexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane?
The InChIKey is VRRKKZACJDWASH-WKSWPHAJSA-N. The full InChI is InChI=1S/C12H12N2O4/c15-13(16)11-7-1-2-4-3(1)9(11)6-5(7)8(2)12(10(4)6)14(17)18/h1-12H/t1?,2?,3?,4?,5?,6?,7-,8-,9-,10-,11?,12?/m0/s1.
What are the key properties of (1S,4S,6S,10S)-5,11-dinitrohexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane?
(1S,4S,6S,10S)-5,11-dinitrohexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane has a molecular weight of 248.24 g/mol, XLogP of 0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6S,10S)-5,11-dinitrohexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane is sourced from PubChem (CID 125036320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).