2-[(1R,2R,3S,6S,8R)-7,7-difluoro-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid

C12H15F2NO4 — CID 175832842

IUPAC2-[(1R,2R,3S,6S,8R)-7,7-difluoro-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid
SMILESO=C(O)C[C@]1(C[N+](=O)[O-])[C@@H]2C[C@@H]3CC[C@H]1[C@H]2C3(F)F
InChIInChI=1S/C12H15F2NO4/c13-12(14)6-1-2-7-10(12)8(3-6)11(7,4-9(16)17)5-15(18)19/h6-8,10H,1-5H2,(H,16,17)/t6-,7-,8+,10+,11+/m0/s1
InChIKeyXGQUXZZEXXPASY-WFADCGHZSA-N
MW275.25 g/mol
LogP2.04
Rot. Bonds4

About 2-[(1R,2R,3S,6S,8R)-7,7-difluoro-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid

2-[(1R,2R,3S,6S,8R)-7,7-difluoro-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid (PubChem CID 175832842) has the molecular formula C12H15F2NO4 and a molecular weight of 275.25 g/mol. Its IUPAC name is 2-[(1R,2R,3S,6S,8R)-7,7-difluoro-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2R,3S,6S,8R)-7,7-difluoro-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid
PubChem CID175832842
Molecular FormulaC12H15F2NO4
Molecular Weight275.25 g/mol
Exact Mass275.10
IUPAC Name2-[(1R,2R,3S,6S,8R)-7,7-difluoro-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid
SMILESO=C(O)C[C@]1(C[N+](=O)[O-])[C@@H]2C[C@@H]3CC[C@H]1[C@H]2C3(F)F
InChIInChI=1S/C12H15F2NO4/c13-12(14)6-1-2-7-10(12)8(3-6)11(7,4-9(16)17)5-15(18)19/h6-8,10H,1-5H2,(H,16,17)/t6-,7-,8+,10+,11+/m0/s1
InChIKeyXGQUXZZEXXPASY-WFADCGHZSA-N
XLogP2.04
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[(1R,2R,3S,6S,8R)-7,7-difluoro-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid?
The IUPAC name of 2-[(1R,2R,3S,6S,8R)-7,7-difluoro-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid (CID 175832842) is 2-[(1R,2R,3S,6S,8R)-7,7-difluoro-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid.
What is the SMILES notation for 2-[(1R,2R,3S,6S,8R)-7,7-difluoro-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid?
The canonical SMILES for 2-[(1R,2R,3S,6S,8R)-7,7-difluoro-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid is O=C(O)C[C@]1(C[N+](=O)[O-])[C@@H]2C[C@@H]3CC[C@H]1[C@H]2C3(F)F.
What is the InChIKey of 2-[(1R,2R,3S,6S,8R)-7,7-difluoro-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid?
The InChIKey is XGQUXZZEXXPASY-WFADCGHZSA-N. The full InChI is InChI=1S/C12H15F2NO4/c13-12(14)6-1-2-7-10(12)8(3-6)11(7,4-9(16)17)5-15(18)19/h6-8,10H,1-5H2,(H,16,17)/t6-,7-,8+,10+,11+/m0/s1.
What are the key properties of 2-[(1R,2R,3S,6S,8R)-7,7-difluoro-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid?
2-[(1R,2R,3S,6S,8R)-7,7-difluoro-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid has a molecular weight of 275.25 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3S,6S,8R)-7,7-difluoro-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid is sourced from PubChem (CID 175832842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).