(1S,2S,4S)-1,7,7-trimethyl-2-(2-methyl-2-nitropropoxy)bicyclo[2.2.1]heptane

C14H25NO3 — CID 18477543

IUPAC(1S,2S,4S)-1,7,7-trimethyl-2-(2-methyl-2-nitropropoxy)bicyclo[2.2.1]heptane
SMILESCC(C)(CO[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)[N+](=O)[O-]
InChIInChI=1S/C14H25NO3/c1-12(2,15(16)17)9-18-11-8-10-6-7-14(11,5)13(10,3)4/h10-11H,6-9H2,1-5H3/t10-,11-,14+/m0/s1
InChIKeyBJPQXEZVCKJQEG-COPLHBTASA-N
MW255.36 g/mol
LogP3.27
Rot. Bonds4

About (1S,2S,4S)-1,7,7-trimethyl-2-(2-methyl-2-nitropropoxy)bicyclo[2.2.1]heptane

(1S,2S,4S)-1,7,7-trimethyl-2-(2-methyl-2-nitropropoxy)bicyclo[2.2.1]heptane (PubChem CID 18477543) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is (1S,2S,4S)-1,7,7-trimethyl-2-(2-methyl-2-nitropropoxy)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2S,4S)-1,7,7-trimethyl-2-(2-methyl-2-nitropropoxy)bicyclo[2.2.1]heptane
PubChem CID18477543
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name(1S,2S,4S)-1,7,7-trimethyl-2-(2-methyl-2-nitropropoxy)bicyclo[2.2.1]heptane
SMILESCC(C)(CO[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)[N+](=O)[O-]
InChIInChI=1S/C14H25NO3/c1-12(2,15(16)17)9-18-11-8-10-6-7-14(11,5)13(10,3)4/h10-11H,6-9H2,1-5H3/t10-,11-,14+/m0/s1
InChIKeyBJPQXEZVCKJQEG-COPLHBTASA-N
XLogP3.27
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.27
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 (1S,2S,4S)-1,7,7-trimethyl-2-(2-methyl-2-nitropropoxy)bicyclo[2.2.1]heptane?
The IUPAC name of (1S,2S,4S)-1,7,7-trimethyl-2-(2-methyl-2-nitropropoxy)bicyclo[2.2.1]heptane (CID 18477543) is (1S,2S,4S)-1,7,7-trimethyl-2-(2-methyl-2-nitropropoxy)bicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2S,4S)-1,7,7-trimethyl-2-(2-methyl-2-nitropropoxy)bicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2S,4S)-1,7,7-trimethyl-2-(2-methyl-2-nitropropoxy)bicyclo[2.2.1]heptane is CC(C)(CO[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)[N+](=O)[O-].
What is the InChIKey of (1S,2S,4S)-1,7,7-trimethyl-2-(2-methyl-2-nitropropoxy)bicyclo[2.2.1]heptane?
The InChIKey is BJPQXEZVCKJQEG-COPLHBTASA-N. The full InChI is InChI=1S/C14H25NO3/c1-12(2,15(16)17)9-18-11-8-10-6-7-14(11,5)13(10,3)4/h10-11H,6-9H2,1-5H3/t10-,11-,14+/m0/s1.
What are the key properties of (1S,2S,4S)-1,7,7-trimethyl-2-(2-methyl-2-nitropropoxy)bicyclo[2.2.1]heptane?
(1S,2S,4S)-1,7,7-trimethyl-2-(2-methyl-2-nitropropoxy)bicyclo[2.2.1]heptane has a molecular weight of 255.36 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-1,7,7-trimethyl-2-(2-methyl-2-nitropropoxy)bicyclo[2.2.1]heptane is sourced from PubChem (CID 18477543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).