(4-propan-2-ylphenyl)methyl nitrate

C10H13NO3 — CID 14545608

IUPAC(4-propan-2-ylphenyl)methyl nitrate
SMILESCC(C)c1ccc(CO[N+](=O)[O-])cc1
InChIInChI=1S/C10H13NO3/c1-8(2)10-5-3-9(4-6-10)7-14-11(12)13/h3-6,8H,7H2,1-2H3
InChIKeyVOGFVWUZFWZPNG-UHFFFAOYSA-N
MW195.22 g/mol
LogP2.52
Rot. Bonds4

About (4-propan-2-ylphenyl)methyl nitrate

(4-propan-2-ylphenyl)methyl nitrate (PubChem CID 14545608) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is (4-propan-2-ylphenyl)methyl nitrate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl)methyl nitrate
PubChem CID14545608
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name(4-propan-2-ylphenyl)methyl nitrate
SMILESCC(C)c1ccc(CO[N+](=O)[O-])cc1
InChIInChI=1S/C10H13NO3/c1-8(2)10-5-3-9(4-6-10)7-14-11(12)13/h3-6,8H,7H2,1-2H3
InChIKeyVOGFVWUZFWZPNG-UHFFFAOYSA-N
XLogP2.52
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 52.52
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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Related Compounds

propan-2-yl 4-(nitrooxymethyl)benzoate
CID 89112347
(4-acetylphenyl)methyl nitrate
CID 58158806
propan-2-yl 2-[4-(nitrooxymethyl)phenyl]-2-oxoacetate
CID 59128263
(4-propan-2-ylphenyl)methyl 2-methylpropanoate
CID 58781802
benzyl nitrate;toluene
CID 175247849
[4-(nitrooxymethyl)phenyl] formate
CID 143078636
(4-propan-2-ylphenyl)methyl 2-methyl-3-nitrobenzoate
CID 7795079
4-[(4-propan-2-ylphenyl)methoxy]benzoate
CID 7101920
(3,4-dimethoxyphenyl)methyl nitrate;methoxymethane
CID 174862254
(4-propan-2-ylphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 7794930
(2,3,4,5,6-pentafluorophenyl) 4-(nitrooxymethyl)benzoate
CID 11660547
N'-methyl-2-[(4-propan-2-ylphenyl)methoxy]acetohydrazide
CID 116846698

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl)methyl nitrate?
The IUPAC name of (4-propan-2-ylphenyl)methyl nitrate (CID 14545608) is (4-propan-2-ylphenyl)methyl nitrate.
What is the SMILES notation for (4-propan-2-ylphenyl)methyl nitrate?
The canonical SMILES for (4-propan-2-ylphenyl)methyl nitrate is CC(C)c1ccc(CO[N+](=O)[O-])cc1.
What is the InChIKey of (4-propan-2-ylphenyl)methyl nitrate?
The InChIKey is VOGFVWUZFWZPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-8(2)10-5-3-9(4-6-10)7-14-11(12)13/h3-6,8H,7H2,1-2H3.
What are the key properties of (4-propan-2-ylphenyl)methyl nitrate?
(4-propan-2-ylphenyl)methyl nitrate has a molecular weight of 195.22 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl)methyl nitrate is sourced from PubChem (CID 14545608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).