(11R)-2-methyl-6-nitro-9-oxa-4-azatricyclo[9.2.1.03,8]tetradeca-3(8),4,6-triene-5-carbonitrile

C14H15N3O3 — CID 171094500

IUPAC(11R)-2-methyl-6-nitro-9-oxa-4-azatricyclo[9.2.1.03,8]tetradeca-3(8),4,6-triene-5-carbonitrile
SMILESCC1c2nc(C#N)c([N+](=O)[O-])cc2OC[C@@H]2CCC1C2
InChIInChI=1S/C14H15N3O3/c1-8-10-3-2-9(4-10)7-20-13-5-12(17(18)19)11(6-15)16-14(8)13/h5,8-10H,2-4,7H2,1H3/t8?,9-,10?/m1/s1
InChIKeyLFZASSWRGWPOLV-HWOCKDDLSA-N
MW273.29 g/mol
LogP2.77
Rot. Bonds1

About (11R)-2-methyl-6-nitro-9-oxa-4-azatricyclo[9.2.1.03,8]tetradeca-3(8),4,6-triene-5-carbonitrile

(11R)-2-methyl-6-nitro-9-oxa-4-azatricyclo[9.2.1.03,8]tetradeca-3(8),4,6-triene-5-carbonitrile (PubChem CID 171094500) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is (11R)-2-methyl-6-nitro-9-oxa-4-azatricyclo[9.2.1.03,8]tetradeca-3(8),4,6-triene-5-carbonitrile.

Molecular Properties

Compound Name(11R)-2-methyl-6-nitro-9-oxa-4-azatricyclo[9.2.1.03,8]tetradeca-3(8),4,6-triene-5-carbonitrile
PubChem CID171094500
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name(11R)-2-methyl-6-nitro-9-oxa-4-azatricyclo[9.2.1.03,8]tetradeca-3(8),4,6-triene-5-carbonitrile
SMILESCC1c2nc(C#N)c([N+](=O)[O-])cc2OC[C@@H]2CCC1C2
InChIInChI=1S/C14H15N3O3/c1-8-10-3-2-9(4-10)7-20-13-5-12(17(18)19)11(6-15)16-14(8)13/h5,8-10H,2-4,7H2,1H3/t8?,9-,10?/m1/s1
InChIKeyLFZASSWRGWPOLV-HWOCKDDLSA-N
XLogP2.77
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.77
H-Bond Donors ≤ 50
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

CID 118848485
CID 118848485
CID 171094594
CID 171094594
CID 171094606
CID 171094606
CID 171095017
CID 171095017
CID 171095685
CID 171095685
CID 170984893
CID 170984893
CID 171094607
CID 171094607

Frequently Asked Questions

What is the IUPAC name of (11R)-2-methyl-6-nitro-9-oxa-4-azatricyclo[9.2.1.03,8]tetradeca-3(8),4,6-triene-5-carbonitrile?
The IUPAC name of (11R)-2-methyl-6-nitro-9-oxa-4-azatricyclo[9.2.1.03,8]tetradeca-3(8),4,6-triene-5-carbonitrile (CID 171094500) is (11R)-2-methyl-6-nitro-9-oxa-4-azatricyclo[9.2.1.03,8]tetradeca-3(8),4,6-triene-5-carbonitrile.
What is the SMILES notation for (11R)-2-methyl-6-nitro-9-oxa-4-azatricyclo[9.2.1.03,8]tetradeca-3(8),4,6-triene-5-carbonitrile?
The canonical SMILES for (11R)-2-methyl-6-nitro-9-oxa-4-azatricyclo[9.2.1.03,8]tetradeca-3(8),4,6-triene-5-carbonitrile is CC1c2nc(C#N)c([N+](=O)[O-])cc2OC[C@@H]2CCC1C2.
What is the InChIKey of (11R)-2-methyl-6-nitro-9-oxa-4-azatricyclo[9.2.1.03,8]tetradeca-3(8),4,6-triene-5-carbonitrile?
The InChIKey is LFZASSWRGWPOLV-HWOCKDDLSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-8-10-3-2-9(4-10)7-20-13-5-12(17(18)19)11(6-15)16-14(8)13/h5,8-10H,2-4,7H2,1H3/t8?,9-,10?/m1/s1.
What are the key properties of (11R)-2-methyl-6-nitro-9-oxa-4-azatricyclo[9.2.1.03,8]tetradeca-3(8),4,6-triene-5-carbonitrile?
(11R)-2-methyl-6-nitro-9-oxa-4-azatricyclo[9.2.1.03,8]tetradeca-3(8),4,6-triene-5-carbonitrile has a molecular weight of 273.29 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-2-methyl-6-nitro-9-oxa-4-azatricyclo[9.2.1.03,8]tetradeca-3(8),4,6-triene-5-carbonitrile is sourced from PubChem (CID 171094500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).