3-methyl-7,8-dinitroso-2H-[1]benzofuro[3,2-c]pyridin-1-one

C12H7N3O4 — CID 88574742

IUPAC3-methyl-7,8-dinitroso-2H-[1]benzofuro[3,2-c]pyridin-1-one
SMILESCc1cc2oc3cc(N=O)c(N=O)cc3c2c(=O)[nH]1
InChIInChI=1S/C12H7N3O4/c1-5-2-10-11(12(16)13-5)6-3-7(14-17)8(15-18)4-9(6)19-10/h2-4H,1H3,(H,13,16)
InChIKeyRWNWRLXWZZFGKY-UHFFFAOYSA-N
MW257.20 g/mol
LogP3.38
Rot. Bonds2

About 3-methyl-7,8-dinitroso-2H-[1]benzofuro[3,2-c]pyridin-1-one

3-methyl-7,8-dinitroso-2H-[1]benzofuro[3,2-c]pyridin-1-one (PubChem CID 88574742) has the molecular formula C12H7N3O4 and a molecular weight of 257.20 g/mol. Its IUPAC name is 3-methyl-7,8-dinitroso-2H-[1]benzofuro[3,2-c]pyridin-1-one.

Molecular Properties

Compound Name3-methyl-7,8-dinitroso-2H-[1]benzofuro[3,2-c]pyridin-1-one
PubChem CID88574742
Molecular FormulaC12H7N3O4
Molecular Weight257.20 g/mol
Exact Mass257.04
IUPAC Name3-methyl-7,8-dinitroso-2H-[1]benzofuro[3,2-c]pyridin-1-one
SMILESCc1cc2oc3cc(N=O)c(N=O)cc3c2c(=O)[nH]1
InChIInChI=1S/C12H7N3O4/c1-5-2-10-11(12(16)13-5)6-3-7(14-17)8(15-18)4-9(6)19-10/h2-4H,1H3,(H,13,16)
InChIKeyRWNWRLXWZZFGKY-UHFFFAOYSA-N
XLogP3.38
TPSA104.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7,8-dinitroso-2H-[1]benzofuro[3,2-c]pyridin-1-one?
The IUPAC name of 3-methyl-7,8-dinitroso-2H-[1]benzofuro[3,2-c]pyridin-1-one (CID 88574742) is 3-methyl-7,8-dinitroso-2H-[1]benzofuro[3,2-c]pyridin-1-one.
What is the SMILES notation for 3-methyl-7,8-dinitroso-2H-[1]benzofuro[3,2-c]pyridin-1-one?
The canonical SMILES for 3-methyl-7,8-dinitroso-2H-[1]benzofuro[3,2-c]pyridin-1-one is Cc1cc2oc3cc(N=O)c(N=O)cc3c2c(=O)[nH]1.
What is the InChIKey of 3-methyl-7,8-dinitroso-2H-[1]benzofuro[3,2-c]pyridin-1-one?
The InChIKey is RWNWRLXWZZFGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O4/c1-5-2-10-11(12(16)13-5)6-3-7(14-17)8(15-18)4-9(6)19-10/h2-4H,1H3,(H,13,16).
What are the key properties of 3-methyl-7,8-dinitroso-2H-[1]benzofuro[3,2-c]pyridin-1-one?
3-methyl-7,8-dinitroso-2H-[1]benzofuro[3,2-c]pyridin-1-one has a molecular weight of 257.20 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7,8-dinitroso-2H-[1]benzofuro[3,2-c]pyridin-1-one is sourced from PubChem (CID 88574742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).