formic acid;3-(4-methylphenyl)-3H-diazirine

C9H10N2O2 — CID 178046273

IUPACformic acid;3-(4-methylphenyl)-3H-diazirine
SMILESCc1ccc(C2N=N2)cc1.O=CO
InChIInChI=1S/C8H8N2.CH2O2/c1-6-2-4-7(5-3-6)8-9-10-8;2-1-3/h2-5,8H,1H3;1H,(H,2,3)
InChIKeyDSXYCWYTNRTSEB-UHFFFAOYSA-N
MW178.19 g/mol
LogP2.16
Rot. Bonds1

About formic acid;3-(4-methylphenyl)-3H-diazirine

formic acid;3-(4-methylphenyl)-3H-diazirine (PubChem CID 178046273) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is formic acid;3-(4-methylphenyl)-3H-diazirine.

Molecular Properties

Compound Nameformic acid;3-(4-methylphenyl)-3H-diazirine
PubChem CID178046273
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Nameformic acid;3-(4-methylphenyl)-3H-diazirine
SMILESCc1ccc(C2N=N2)cc1.O=CO
InChIInChI=1S/C8H8N2.CH2O2/c1-6-2-4-7(5-3-6)8-9-10-8;2-1-3/h2-5,8H,1H3;1H,(H,2,3)
InChIKeyDSXYCWYTNRTSEB-UHFFFAOYSA-N
XLogP2.16
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formic acid;3-(4-methylphenyl)-3H-diazirine?
The IUPAC name of formic acid;3-(4-methylphenyl)-3H-diazirine (CID 178046273) is formic acid;3-(4-methylphenyl)-3H-diazirine.
What is the SMILES notation for formic acid;3-(4-methylphenyl)-3H-diazirine?
The canonical SMILES for formic acid;3-(4-methylphenyl)-3H-diazirine is Cc1ccc(C2N=N2)cc1.O=CO.
What is the InChIKey of formic acid;3-(4-methylphenyl)-3H-diazirine?
The InChIKey is DSXYCWYTNRTSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2.CH2O2/c1-6-2-4-7(5-3-6)8-9-10-8;2-1-3/h2-5,8H,1H3;1H,(H,2,3).
What are the key properties of formic acid;3-(4-methylphenyl)-3H-diazirine?
formic acid;3-(4-methylphenyl)-3H-diazirine has a molecular weight of 178.19 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-(4-methylphenyl)-3H-diazirine is sourced from PubChem (CID 178046273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).