(1R,3S)-2-(nitromethylidene)tricyclo[4.2.1.03,9]nonane

C10H13NO2 — CID 130176307

IUPAC(1R,3S)-2-(nitromethylidene)tricyclo[4.2.1.03,9]nonane
SMILESO=[N+]([O-])/C=C1/[C@H]2CCC3CC[C@@H]1C32
InChIInChI=1S/C10H13NO2/c12-11(13)5-9-7-3-1-6-2-4-8(9)10(6)7/h5-8,10H,1-4H2/b9-5-/t6?,7-,8+,10?/m1/s1
InChIKeyVWFDLUSLWXZQEF-NXWMFSQDSA-N
MW179.22 g/mol
LogP2.21
Rot. Bonds1

About (1R,3S)-2-(nitromethylidene)tricyclo[4.2.1.03,9]nonane

(1R,3S)-2-(nitromethylidene)tricyclo[4.2.1.03,9]nonane (PubChem CID 130176307) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (1R,3S)-2-(nitromethylidene)tricyclo[4.2.1.03,9]nonane.

Molecular Properties

Compound Name(1R,3S)-2-(nitromethylidene)tricyclo[4.2.1.03,9]nonane
PubChem CID130176307
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(1R,3S)-2-(nitromethylidene)tricyclo[4.2.1.03,9]nonane
SMILESO=[N+]([O-])/C=C1/[C@H]2CCC3CC[C@@H]1C32
InChIInChI=1S/C10H13NO2/c12-11(13)5-9-7-3-1-6-2-4-8(9)10(6)7/h5-8,10H,1-4H2/b9-5-/t6?,7-,8+,10?/m1/s1
InChIKeyVWFDLUSLWXZQEF-NXWMFSQDSA-N
XLogP2.21
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1R,3S)-2-(nitromethylidene)tricyclo[4.2.1.03,9]nonane?
The IUPAC name of (1R,3S)-2-(nitromethylidene)tricyclo[4.2.1.03,9]nonane (CID 130176307) is (1R,3S)-2-(nitromethylidene)tricyclo[4.2.1.03,9]nonane.
What is the SMILES notation for (1R,3S)-2-(nitromethylidene)tricyclo[4.2.1.03,9]nonane?
The canonical SMILES for (1R,3S)-2-(nitromethylidene)tricyclo[4.2.1.03,9]nonane is O=[N+]([O-])/C=C1/[C@H]2CCC3CC[C@@H]1C32.
What is the InChIKey of (1R,3S)-2-(nitromethylidene)tricyclo[4.2.1.03,9]nonane?
The InChIKey is VWFDLUSLWXZQEF-NXWMFSQDSA-N. The full InChI is InChI=1S/C10H13NO2/c12-11(13)5-9-7-3-1-6-2-4-8(9)10(6)7/h5-8,10H,1-4H2/b9-5-/t6?,7-,8+,10?/m1/s1.
What are the key properties of (1R,3S)-2-(nitromethylidene)tricyclo[4.2.1.03,9]nonane?
(1R,3S)-2-(nitromethylidene)tricyclo[4.2.1.03,9]nonane has a molecular weight of 179.22 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-2-(nitromethylidene)tricyclo[4.2.1.03,9]nonane is sourced from PubChem (CID 130176307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).