(2,4,6-tritert-butylphenyl) nitrite

C18H29NO2 — CID 14950011

IUPAC(2,4,6-tritert-butylphenyl) nitrite
SMILESCC(C)(C)c1cc(C(C)(C)C)c(ON=O)c(C(C)(C)C)c1
InChIInChI=1S/C18H29NO2/c1-16(2,3)12-10-13(17(4,5)6)15(21-19-20)14(11-12)18(7,8)9/h10-11H,1-9H3
InChIKeyUTHPMNIPADNXCS-UHFFFAOYSA-N
MW291.44 g/mol
LogP5.64
Rot. Bonds2

About (2,4,6-tritert-butylphenyl) nitrite

(2,4,6-tritert-butylphenyl) nitrite (PubChem CID 14950011) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is (2,4,6-tritert-butylphenyl) nitrite.

Molecular Properties

Compound Name(2,4,6-tritert-butylphenyl) nitrite
PubChem CID14950011
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name(2,4,6-tritert-butylphenyl) nitrite
SMILESCC(C)(C)c1cc(C(C)(C)C)c(ON=O)c(C(C)(C)C)c1
InChIInChI=1S/C18H29NO2/c1-16(2,3)12-10-13(17(4,5)6)15(21-19-20)14(11-12)18(7,8)9/h10-11H,1-9H3
InChIKeyUTHPMNIPADNXCS-UHFFFAOYSA-N
XLogP5.64
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.44
LogP ≤ 55.64
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

(2,4,6-tritert-butylphenyl) methanesulfonate
CID 87391477
(2,4,6-tritert-butylphenyl) dihydrogen phosphate
CID 66794028
dihydroxy-bis(2,4,6-tritert-butylphenoxy)silane
CID 101416642
dihydroxy-(2,4,6-tritert-butylphenyl)peroxysilane
CID 162081075
1,5-ditert-butyl-3-iodo-2-methoxybenzene
CID 13068630
1,5-ditert-butyl-3-chloro-2-methoxybenzene
CID 154097245
1,2,3,5-tetratert-butylbenzene
CID 18679123
bis(2,4-ditert-butyl-6-methylphenoxy)-fluorophosphane
CID 54348247
2-acetyloxy-3,5-ditert-butylbenzoic acid
CID 15219417
5-tert-butyl-2-methoxy-1,3-dinitrosobenzene
CID 89021339
[dimethyl-(2,4,6-tritert-butylphenoxy)silyl]formonitrile
CID 134900930
1-O-phenyl 2-O-(2,4,6-tritert-butylphenyl) oxalate
CID 15254869

Frequently Asked Questions

What is the IUPAC name of (2,4,6-tritert-butylphenyl) nitrite?
The IUPAC name of (2,4,6-tritert-butylphenyl) nitrite (CID 14950011) is (2,4,6-tritert-butylphenyl) nitrite.
What is the SMILES notation for (2,4,6-tritert-butylphenyl) nitrite?
The canonical SMILES for (2,4,6-tritert-butylphenyl) nitrite is CC(C)(C)c1cc(C(C)(C)C)c(ON=O)c(C(C)(C)C)c1.
What is the InChIKey of (2,4,6-tritert-butylphenyl) nitrite?
The InChIKey is UTHPMNIPADNXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-16(2,3)12-10-13(17(4,5)6)15(21-19-20)14(11-12)18(7,8)9/h10-11H,1-9H3.
What are the key properties of (2,4,6-tritert-butylphenyl) nitrite?
(2,4,6-tritert-butylphenyl) nitrite has a molecular weight of 291.44 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-tritert-butylphenyl) nitrite is sourced from PubChem (CID 14950011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).