(4-methylphenyl)methyl nitrite

C8H9NO2 — CID 12749829

IUPAC(4-methylphenyl)methyl nitrite
SMILESCc1ccc(CON=O)cc1
InChIInChI=1S/C8H9NO2/c1-7-2-4-8(5-3-7)6-11-9-10/h2-5H,6H2,1H3
InChIKeyPHDLSMHAYVETTC-UHFFFAOYSA-N
MW151.16 g/mol
LogP2.19
Rot. Bonds3

About (4-methylphenyl)methyl nitrite

(4-methylphenyl)methyl nitrite (PubChem CID 12749829) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is (4-methylphenyl)methyl nitrite.

Molecular Properties

Compound Name(4-methylphenyl)methyl nitrite
PubChem CID12749829
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name(4-methylphenyl)methyl nitrite
SMILESCc1ccc(CON=O)cc1
InChIInChI=1S/C8H9NO2/c1-7-2-4-8(5-3-7)6-11-9-10/h2-5H,6H2,1H3
InChIKeyPHDLSMHAYVETTC-UHFFFAOYSA-N
XLogP2.19
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 52.19
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-propylphenyl)methyl nitrite
CID 154112943
(2-ethyl-5-methylphenyl)methyl nitrite
CID 154301727
N-[3-[(4-methylphenyl)methoxyimino]butan-2-ylidene]hydroxylamine
CID 137187620
(E)-3,3-dimethyl-N-[(4-methylphenyl)methoxy]butan-2-imine
CID 88538917
azane;1-(methoxymethyl)-4-methylbenzene
CID 175555359
(4-methylphenyl)methyl hypochlorite
CID 174764062
methane;1-(methoxymethyl)-4-methylbenzene
CID 158294039
(3,4-dibromophenyl)methyl nitrite
CID 175277620
1-methyl-4-[[4-[(4-methylphenoxy)methyl]phenoxy]methyl]benzene
CID 59641480
1-(ethoxymethyl)-4-methylbenzene
CID 12727419
(4-methylphenyl)methyl methanesulfonate
CID 22896234
trimethyl-[(4-methylphenyl)methoxy]silane
CID 13063937

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl nitrite?
The IUPAC name of (4-methylphenyl)methyl nitrite (CID 12749829) is (4-methylphenyl)methyl nitrite.
What is the SMILES notation for (4-methylphenyl)methyl nitrite?
The canonical SMILES for (4-methylphenyl)methyl nitrite is Cc1ccc(CON=O)cc1.
What is the InChIKey of (4-methylphenyl)methyl nitrite?
The InChIKey is PHDLSMHAYVETTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-7-2-4-8(5-3-7)6-11-9-10/h2-5H,6H2,1H3.
What are the key properties of (4-methylphenyl)methyl nitrite?
(4-methylphenyl)methyl nitrite has a molecular weight of 151.16 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl nitrite is sourced from PubChem (CID 12749829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).