(4-propylphenyl)methyl nitrite

C10H13NO2 — CID 154112943

IUPAC(4-propylphenyl)methyl nitrite
SMILESCCCc1ccc(CON=O)cc1
InChIInChI=1S/C10H13NO2/c1-2-3-9-4-6-10(7-5-9)8-13-11-12/h4-7H,2-3,8H2,1H3
InChIKeyWGCLUVZLLAOWFS-UHFFFAOYSA-N
MW179.22 g/mol
LogP2.84
Rot. Bonds5

About (4-propylphenyl)methyl nitrite

(4-propylphenyl)methyl nitrite (PubChem CID 154112943) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (4-propylphenyl)methyl nitrite.

Molecular Properties

Compound Name(4-propylphenyl)methyl nitrite
PubChem CID154112943
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(4-propylphenyl)methyl nitrite
SMILESCCCc1ccc(CON=O)cc1
InChIInChI=1S/C10H13NO2/c1-2-3-9-4-6-10(7-5-9)8-13-11-12/h4-7H,2-3,8H2,1H3
InChIKeyWGCLUVZLLAOWFS-UHFFFAOYSA-N
XLogP2.84
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl)methyl nitrite
CID 12749829
1-propyl-4-[(4-propylphenyl)methyl]benzene
CID 4064340
1-propyl-4-[2-[2-(4-propylphenyl)ethylperoxy]ethyl]benzene
CID 174424801
1-propyl-4-[2-[2-(4-propylphenyl)ethoxy]ethyl]benzene
CID 167637922
bis[(4-propylphenyl)methyl] 2,4-diethylpentanedioate
CID 141413388
(4-propylphenyl) hypochlorite
CID 175330115
1-fluoro-4-propylbenzene
CID 2737505
ethoxymethylbenzene;propylbenzene
CID 174975433
ethane;1-methoxy-4-propylbenzene
CID 142085762
1-butyl-4-[(4-butylphenyl)methoxymethyl]benzene
CID 21471119
(4-propylphenyl)methyl decanoate
CID 23119708
1-propyl-4-(trityloxymethyl)benzene
CID 129275643

Frequently Asked Questions

What is the IUPAC name of (4-propylphenyl)methyl nitrite?
The IUPAC name of (4-propylphenyl)methyl nitrite (CID 154112943) is (4-propylphenyl)methyl nitrite.
What is the SMILES notation for (4-propylphenyl)methyl nitrite?
The canonical SMILES for (4-propylphenyl)methyl nitrite is CCCc1ccc(CON=O)cc1.
What is the InChIKey of (4-propylphenyl)methyl nitrite?
The InChIKey is WGCLUVZLLAOWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-2-3-9-4-6-10(7-5-9)8-13-11-12/h4-7H,2-3,8H2,1H3.
What are the key properties of (4-propylphenyl)methyl nitrite?
(4-propylphenyl)methyl nitrite has a molecular weight of 179.22 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylphenyl)methyl nitrite is sourced from PubChem (CID 154112943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).