ethane;(6-methylcyclohexa-2,4-dien-1-yl) nitrite

C9H15NO2 — CID 143930232

IUPACethane;(6-methylcyclohexa-2,4-dien-1-yl) nitrite
SMILESCC.CC1C=CC=CC1ON=O
InChIInChI=1S/C7H9NO2.C2H6/c1-6-4-2-3-5-7(6)10-8-9;1-2/h2-7H,1H3;1-2H3
InChIKeyZEAIUBLKULPFQG-UHFFFAOYSA-N
MW169.22 g/mol
LogP2.84
Rot. Bonds2

About ethane;(6-methylcyclohexa-2,4-dien-1-yl) nitrite

ethane;(6-methylcyclohexa-2,4-dien-1-yl) nitrite (PubChem CID 143930232) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is ethane;(6-methylcyclohexa-2,4-dien-1-yl) nitrite.

Molecular Properties

Compound Nameethane;(6-methylcyclohexa-2,4-dien-1-yl) nitrite
PubChem CID143930232
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Nameethane;(6-methylcyclohexa-2,4-dien-1-yl) nitrite
SMILESCC.CC1C=CC=CC1ON=O
InChIInChI=1S/C7H9NO2.C2H6/c1-6-4-2-3-5-7(6)10-8-9;1-2/h2-7H,1H3;1-2H3
InChIKeyZEAIUBLKULPFQG-UHFFFAOYSA-N
XLogP2.84
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
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

5-methyl-6-propan-2-yloxycyclohexa-1,3-diene
CID 121263648
5,6-dimethylcyclohexa-1,3-diene
CID 564578
ethane;5-methylcyclopenta-1,3-diene
CID 91295870
[(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate
CID 12651509
(5R)-5-iodo-6-methylcyclohexa-1,3-diene
CID 90128276
(E)-N-methoxy-1-(6-methoxycyclohexa-2,4-dien-1-yl)methanimine
CID 143008357
ethane;5-methyl-6-[(Z)-prop-1-enyl]cyclohexa-1,3-diene
CID 143831212
[(1S,6R)-6-methoxycarbonyloxycyclohexa-2,4-dien-1-yl] methyl carbonate
CID 102401861
6-methoxy-5-methyl-2-propan-2-ylcyclohexa-1,3-diene
CID 123371365
2,3-dimethyl-2,3-dihydropyridine
CID 19937065
(6-methoxycyclohexa-2,4-dien-1-yl)methanol
CID 146644669
2-(6-methoxycyclohexa-2,4-dien-1-yl)ethanamine
CID 118124509

Frequently Asked Questions

What is the IUPAC name of ethane;(6-methylcyclohexa-2,4-dien-1-yl) nitrite?
The IUPAC name of ethane;(6-methylcyclohexa-2,4-dien-1-yl) nitrite (CID 143930232) is ethane;(6-methylcyclohexa-2,4-dien-1-yl) nitrite.
What is the SMILES notation for ethane;(6-methylcyclohexa-2,4-dien-1-yl) nitrite?
The canonical SMILES for ethane;(6-methylcyclohexa-2,4-dien-1-yl) nitrite is CC.CC1C=CC=CC1ON=O.
What is the InChIKey of ethane;(6-methylcyclohexa-2,4-dien-1-yl) nitrite?
The InChIKey is ZEAIUBLKULPFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2.C2H6/c1-6-4-2-3-5-7(6)10-8-9;1-2/h2-7H,1H3;1-2H3.
What are the key properties of ethane;(6-methylcyclohexa-2,4-dien-1-yl) nitrite?
ethane;(6-methylcyclohexa-2,4-dien-1-yl) nitrite has a molecular weight of 169.22 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(6-methylcyclohexa-2,4-dien-1-yl) nitrite is sourced from PubChem (CID 143930232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).