[4-(2,2-dimethylpropyl)-1-methylcyclohepta-2,4,6-trien-1-yl]methyl nitrate

C14H21NO3 — CID 143025576

IUPAC[4-(2,2-dimethylpropyl)-1-methylcyclohepta-2,4,6-trien-1-yl]methyl nitrate
SMILESCC(C)(C)CC1=CC=CC(C)(CO[N+](=O)[O-])C=C1
InChIInChI=1S/C14H21NO3/c1-13(2,3)10-12-6-5-8-14(4,9-7-12)11-18-15(16)17/h5-9H,10-11H2,1-4H3
InChIKeyRVDWDMYPSNPUKG-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.69
Rot. Bonds4

About [4-(2,2-dimethylpropyl)-1-methylcyclohepta-2,4,6-trien-1-yl]methyl nitrate

[4-(2,2-dimethylpropyl)-1-methylcyclohepta-2,4,6-trien-1-yl]methyl nitrate (PubChem CID 143025576) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is [4-(2,2-dimethylpropyl)-1-methylcyclohepta-2,4,6-trien-1-yl]methyl nitrate.

Molecular Properties

Compound Name[4-(2,2-dimethylpropyl)-1-methylcyclohepta-2,4,6-trien-1-yl]methyl nitrate
PubChem CID143025576
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name[4-(2,2-dimethylpropyl)-1-methylcyclohepta-2,4,6-trien-1-yl]methyl nitrate
SMILESCC(C)(C)CC1=CC=CC(C)(CO[N+](=O)[O-])C=C1
InChIInChI=1S/C14H21NO3/c1-13(2,3)10-12-6-5-8-14(4,9-7-12)11-18-15(16)17/h5-9H,10-11H2,1-4H3
InChIKeyRVDWDMYPSNPUKG-UHFFFAOYSA-N
XLogP3.69
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.69
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 [4-(2,2-dimethylpropyl)-1-methylcyclohepta-2,4,6-trien-1-yl]methyl nitrate?
The IUPAC name of [4-(2,2-dimethylpropyl)-1-methylcyclohepta-2,4,6-trien-1-yl]methyl nitrate (CID 143025576) is [4-(2,2-dimethylpropyl)-1-methylcyclohepta-2,4,6-trien-1-yl]methyl nitrate.
What is the SMILES notation for [4-(2,2-dimethylpropyl)-1-methylcyclohepta-2,4,6-trien-1-yl]methyl nitrate?
The canonical SMILES for [4-(2,2-dimethylpropyl)-1-methylcyclohepta-2,4,6-trien-1-yl]methyl nitrate is CC(C)(C)CC1=CC=CC(C)(CO[N+](=O)[O-])C=C1.
What is the InChIKey of [4-(2,2-dimethylpropyl)-1-methylcyclohepta-2,4,6-trien-1-yl]methyl nitrate?
The InChIKey is RVDWDMYPSNPUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-13(2,3)10-12-6-5-8-14(4,9-7-12)11-18-15(16)17/h5-9H,10-11H2,1-4H3.
What are the key properties of [4-(2,2-dimethylpropyl)-1-methylcyclohepta-2,4,6-trien-1-yl]methyl nitrate?
[4-(2,2-dimethylpropyl)-1-methylcyclohepta-2,4,6-trien-1-yl]methyl nitrate has a molecular weight of 251.33 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dimethylpropyl)-1-methylcyclohepta-2,4,6-trien-1-yl]methyl nitrate is sourced from PubChem (CID 143025576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).