2-(4-methylphenyl)ethyl nitrate

C9H11NO3 — CID 54378614

IUPAC2-(4-methylphenyl)ethyl nitrate
SMILESCc1ccc(CCO[N+](=O)[O-])cc1
InChIInChI=1S/C9H11NO3/c1-8-2-4-9(5-3-8)6-7-13-10(11)12/h2-5H,6-7H2,1H3
InChIKeyUYIIPKYMVBTPFJ-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.75
Rot. Bonds4

About 2-(4-methylphenyl)ethyl nitrate

2-(4-methylphenyl)ethyl nitrate (PubChem CID 54378614) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2-(4-methylphenyl)ethyl nitrate.

Molecular Properties

Compound Name2-(4-methylphenyl)ethyl nitrate
PubChem CID54378614
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name2-(4-methylphenyl)ethyl nitrate
SMILESCc1ccc(CCO[N+](=O)[O-])cc1
InChIInChI=1S/C9H11NO3/c1-8-2-4-9(5-3-8)6-7-13-10(11)12/h2-5H,6-7H2,1H3
InChIKeyUYIIPKYMVBTPFJ-UHFFFAOYSA-N
XLogP1.75
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.75
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

2-(4-formylphenyl)ethyl nitrate
CID 151376768
[4-(2-nitrooxyethyl)phenyl] formate
CID 141261248
2-(4-methylphenyl)ethoxysilane
CID 123877685
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
chloromethyl 4-(2-nitrooxyethyl)benzoate
CID 178027624
bis[2-(4-nitrophenyl)ethyl] hydrogen phosphate
CID 11294928
1-(2-dinitrosophosphoryloxyethyl)-4-methylbenzene
CID 139470567
2-aminoethyl nitrate;4-methylbenzenesulfonic acid
CID 26000
3-(3-methylphenyl)propyl nitrate
CID 145116632
2-[2-(4-methylphenyl)ethoxy]-5-nitropyridine
CID 20535520
1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene
CID 154265214
1-[2-(dihydroxyamino)oxyethyl]-4-methylbenzene
CID 89081289

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)ethyl nitrate?
The IUPAC name of 2-(4-methylphenyl)ethyl nitrate (CID 54378614) is 2-(4-methylphenyl)ethyl nitrate.
What is the SMILES notation for 2-(4-methylphenyl)ethyl nitrate?
The canonical SMILES for 2-(4-methylphenyl)ethyl nitrate is Cc1ccc(CCO[N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-methylphenyl)ethyl nitrate?
The InChIKey is UYIIPKYMVBTPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-8-2-4-9(5-3-8)6-7-13-10(11)12/h2-5H,6-7H2,1H3.
What are the key properties of 2-(4-methylphenyl)ethyl nitrate?
2-(4-methylphenyl)ethyl nitrate has a molecular weight of 181.19 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)ethyl nitrate is sourced from PubChem (CID 54378614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).