1,3-bis(nitrosomethyl)benzene

C8H8N2O2 — CID 54558218

IUPAC1,3-bis(nitrosomethyl)benzene
SMILESO=NCc1cccc(CN=O)c1
InChIInChI=1S/C8H8N2O2/c11-9-5-7-2-1-3-8(4-7)6-10-12/h1-4H,5-6H2
InChIKeyZORJABCBMIYHSQ-UHFFFAOYSA-N
MW164.16 g/mol
LogP2.22
Rot. Bonds4

About 1,3-bis(nitrosomethyl)benzene

1,3-bis(nitrosomethyl)benzene (PubChem CID 54558218) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is 1,3-bis(nitrosomethyl)benzene.

Molecular Properties

Compound Name1,3-bis(nitrosomethyl)benzene
PubChem CID54558218
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Name1,3-bis(nitrosomethyl)benzene
SMILESO=NCc1cccc(CN=O)c1
InChIInChI=1S/C8H8N2O2/c11-9-5-7-2-1-3-8(4-7)6-10-12/h1-4H,5-6H2
InChIKeyZORJABCBMIYHSQ-UHFFFAOYSA-N
XLogP2.22
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(nitrosomethyl)benzene?
The IUPAC name of 1,3-bis(nitrosomethyl)benzene (CID 54558218) is 1,3-bis(nitrosomethyl)benzene.
What is the SMILES notation for 1,3-bis(nitrosomethyl)benzene?
The canonical SMILES for 1,3-bis(nitrosomethyl)benzene is O=NCc1cccc(CN=O)c1.
What is the InChIKey of 1,3-bis(nitrosomethyl)benzene?
The InChIKey is ZORJABCBMIYHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2/c11-9-5-7-2-1-3-8(4-7)6-10-12/h1-4H,5-6H2.
What are the key properties of 1,3-bis(nitrosomethyl)benzene?
1,3-bis(nitrosomethyl)benzene has a molecular weight of 164.16 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(nitrosomethyl)benzene is sourced from PubChem (CID 54558218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).