(1R,3R,4R)-1,7,7-trimethyl-3-nitrobicyclo[2.2.1]heptan-2-one

C10H15NO3 — CID 98059088

IUPAC(1R,3R,4R)-1,7,7-trimethyl-3-nitrobicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2CC[C@@]1(C)C(=O)[C@@H]2[N+](=O)[O-]
InChIInChI=1S/C10H15NO3/c1-9(2)6-4-5-10(9,3)8(12)7(6)11(13)14/h6-7H,4-5H2,1-3H3/t6-,7+,10-/m0/s1
InChIKeySYWPFFHYANKVSU-PJKMHFRUSA-N
MW197.23 g/mol
LogP1.66
Rot. Bonds1

About (1R,3R,4R)-1,7,7-trimethyl-3-nitrobicyclo[2.2.1]heptan-2-one

(1R,3R,4R)-1,7,7-trimethyl-3-nitrobicyclo[2.2.1]heptan-2-one (PubChem CID 98059088) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is (1R,3R,4R)-1,7,7-trimethyl-3-nitrobicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,3R,4R)-1,7,7-trimethyl-3-nitrobicyclo[2.2.1]heptan-2-one
PubChem CID98059088
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name(1R,3R,4R)-1,7,7-trimethyl-3-nitrobicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2CC[C@@]1(C)C(=O)[C@@H]2[N+](=O)[O-]
InChIInChI=1S/C10H15NO3/c1-9(2)6-4-5-10(9,3)8(12)7(6)11(13)14/h6-7H,4-5H2,1-3H3/t6-,7+,10-/m0/s1
InChIKeySYWPFFHYANKVSU-PJKMHFRUSA-N
XLogP1.66
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.66
H-Bond Donors ≤ 50
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 (1R,3R,4R)-1,7,7-trimethyl-3-nitrobicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,3R,4R)-1,7,7-trimethyl-3-nitrobicyclo[2.2.1]heptan-2-one (CID 98059088) is (1R,3R,4R)-1,7,7-trimethyl-3-nitrobicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,3R,4R)-1,7,7-trimethyl-3-nitrobicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,3R,4R)-1,7,7-trimethyl-3-nitrobicyclo[2.2.1]heptan-2-one is CC1(C)[C@H]2CC[C@@]1(C)C(=O)[C@@H]2[N+](=O)[O-].
What is the InChIKey of (1R,3R,4R)-1,7,7-trimethyl-3-nitrobicyclo[2.2.1]heptan-2-one?
The InChIKey is SYWPFFHYANKVSU-PJKMHFRUSA-N. The full InChI is InChI=1S/C10H15NO3/c1-9(2)6-4-5-10(9,3)8(12)7(6)11(13)14/h6-7H,4-5H2,1-3H3/t6-,7+,10-/m0/s1.
What are the key properties of (1R,3R,4R)-1,7,7-trimethyl-3-nitrobicyclo[2.2.1]heptan-2-one?
(1R,3R,4R)-1,7,7-trimethyl-3-nitrobicyclo[2.2.1]heptan-2-one has a molecular weight of 197.23 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R)-1,7,7-trimethyl-3-nitrobicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 98059088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).