3-nitroso-1H-cyclohepta[b]pyrrol-2-one

C9H6N2O2 — CID 130006955

IUPAC3-nitroso-1H-cyclohepta[b]pyrrol-2-one
SMILESO=Nc1c2cccccc-2[nH]c1=O
InChIInChI=1S/C9H6N2O2/c12-9-8(11-13)6-4-2-1-3-5-7(6)10-9/h1-5H,(H,10,12)
InChIKeyNDUHZRJXKQVYDV-UHFFFAOYSA-N
MW174.16 g/mol
LogP1.88
Rot. Bonds1

About 3-nitroso-1H-cyclohepta[b]pyrrol-2-one

3-nitroso-1H-cyclohepta[b]pyrrol-2-one (PubChem CID 130006955) has the molecular formula C9H6N2O2 and a molecular weight of 174.16 g/mol. Its IUPAC name is 3-nitroso-1H-cyclohepta[b]pyrrol-2-one.

Molecular Properties

Compound Name3-nitroso-1H-cyclohepta[b]pyrrol-2-one
PubChem CID130006955
Molecular FormulaC9H6N2O2
Molecular Weight174.16 g/mol
Exact Mass174.04
IUPAC Name3-nitroso-1H-cyclohepta[b]pyrrol-2-one
SMILESO=Nc1c2cccccc-2[nH]c1=O
InChIInChI=1S/C9H6N2O2/c12-9-8(11-13)6-4-2-1-3-5-7(6)10-9/h1-5H,(H,10,12)
InChIKeyNDUHZRJXKQVYDV-UHFFFAOYSA-N
XLogP1.88
TPSA62.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-nitroso-1H-cyclohepta[b]pyrrol-2-one?
The IUPAC name of 3-nitroso-1H-cyclohepta[b]pyrrol-2-one (CID 130006955) is 3-nitroso-1H-cyclohepta[b]pyrrol-2-one.
What is the SMILES notation for 3-nitroso-1H-cyclohepta[b]pyrrol-2-one?
The canonical SMILES for 3-nitroso-1H-cyclohepta[b]pyrrol-2-one is O=Nc1c2cccccc-2[nH]c1=O.
What is the InChIKey of 3-nitroso-1H-cyclohepta[b]pyrrol-2-one?
The InChIKey is NDUHZRJXKQVYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2/c12-9-8(11-13)6-4-2-1-3-5-7(6)10-9/h1-5H,(H,10,12).
What are the key properties of 3-nitroso-1H-cyclohepta[b]pyrrol-2-one?
3-nitroso-1H-cyclohepta[b]pyrrol-2-one has a molecular weight of 174.16 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitroso-1H-cyclohepta[b]pyrrol-2-one is sourced from PubChem (CID 130006955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).