(1S,3R,6S,7R)-6,7-dimethyl-4-nitro-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile

C11H15N3O2 — CID 19564442

IUPAC(1S,3R,6S,7R)-6,7-dimethyl-4-nitro-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile
SMILESC[C@]12CC[C@H]3C[C@@]1(C#N)N([N+](=O)[O-])C[C@@]32C
InChIInChI=1S/C11H15N3O2/c1-9-7-13(14(15)16)11(6-12)5-8(9)3-4-10(9,11)2/h8H,3-5,7H2,1-2H3/t8-,9-,10+,11-/m0/s1
InChIKeyKFBZGFJRHWJDSU-MMWGEVLESA-N
MW221.26 g/mol
LogP1.58
Rot. Bonds1

About (1S,3R,6S,7R)-6,7-dimethyl-4-nitro-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile

(1S,3R,6S,7R)-6,7-dimethyl-4-nitro-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile (PubChem CID 19564442) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is (1S,3R,6S,7R)-6,7-dimethyl-4-nitro-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3R,6S,7R)-6,7-dimethyl-4-nitro-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile
PubChem CID19564442
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name(1S,3R,6S,7R)-6,7-dimethyl-4-nitro-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile
SMILESC[C@]12CC[C@H]3C[C@@]1(C#N)N([N+](=O)[O-])C[C@@]32C
InChIInChI=1S/C11H15N3O2/c1-9-7-13(14(15)16)11(6-12)5-8(9)3-4-10(9,11)2/h8H,3-5,7H2,1-2H3/t8-,9-,10+,11-/m0/s1
InChIKeyKFBZGFJRHWJDSU-MMWGEVLESA-N
XLogP1.58
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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,3R,6S,7R)-6,7-dimethyl-4-nitro-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile?
The IUPAC name of (1S,3R,6S,7R)-6,7-dimethyl-4-nitro-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile (CID 19564442) is (1S,3R,6S,7R)-6,7-dimethyl-4-nitro-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile.
What is the SMILES notation for (1S,3R,6S,7R)-6,7-dimethyl-4-nitro-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile?
The canonical SMILES for (1S,3R,6S,7R)-6,7-dimethyl-4-nitro-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile is C[C@]12CC[C@H]3C[C@@]1(C#N)N([N+](=O)[O-])C[C@@]32C.
What is the InChIKey of (1S,3R,6S,7R)-6,7-dimethyl-4-nitro-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile?
The InChIKey is KFBZGFJRHWJDSU-MMWGEVLESA-N. The full InChI is InChI=1S/C11H15N3O2/c1-9-7-13(14(15)16)11(6-12)5-8(9)3-4-10(9,11)2/h8H,3-5,7H2,1-2H3/t8-,9-,10+,11-/m0/s1.
What are the key properties of (1S,3R,6S,7R)-6,7-dimethyl-4-nitro-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile?
(1S,3R,6S,7R)-6,7-dimethyl-4-nitro-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile has a molecular weight of 221.26 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,7R)-6,7-dimethyl-4-nitro-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile is sourced from PubChem (CID 19564442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).