(2-ethyl-5-methylphenyl)methyl nitrite

C10H13NO2 — CID 154301727

IUPAC(2-ethyl-5-methylphenyl)methyl nitrite
SMILESCCc1ccc(C)cc1CON=O
InChIInChI=1S/C10H13NO2/c1-3-9-5-4-8(2)6-10(9)7-13-11-12/h4-6H,3,7H2,1-2H3
InChIKeyFJFXWXNFEDBSES-UHFFFAOYSA-N
MW179.22 g/mol
LogP2.76
Rot. Bonds4

About (2-ethyl-5-methylphenyl)methyl nitrite

(2-ethyl-5-methylphenyl)methyl nitrite (PubChem CID 154301727) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (2-ethyl-5-methylphenyl)methyl nitrite.

Molecular Properties

Compound Name(2-ethyl-5-methylphenyl)methyl nitrite
PubChem CID154301727
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(2-ethyl-5-methylphenyl)methyl nitrite
SMILESCCc1ccc(C)cc1CON=O
InChIInChI=1S/C10H13NO2/c1-3-9-5-4-8(2)6-10(9)7-13-11-12/h4-6H,3,7H2,1-2H3
InChIKeyFJFXWXNFEDBSES-UHFFFAOYSA-N
XLogP2.76
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 52.76
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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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-methylphenyl)methyl nitrite?
The IUPAC name of (2-ethyl-5-methylphenyl)methyl nitrite (CID 154301727) is (2-ethyl-5-methylphenyl)methyl nitrite.
What is the SMILES notation for (2-ethyl-5-methylphenyl)methyl nitrite?
The canonical SMILES for (2-ethyl-5-methylphenyl)methyl nitrite is CCc1ccc(C)cc1CON=O.
What is the InChIKey of (2-ethyl-5-methylphenyl)methyl nitrite?
The InChIKey is FJFXWXNFEDBSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-3-9-5-4-8(2)6-10(9)7-13-11-12/h4-6H,3,7H2,1-2H3.
What are the key properties of (2-ethyl-5-methylphenyl)methyl nitrite?
(2-ethyl-5-methylphenyl)methyl nitrite has a molecular weight of 179.22 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-methylphenyl)methyl nitrite is sourced from PubChem (CID 154301727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).