3-(2,3-dihydro-1H-inden-5-yl)-6-methyl-6-(nitrosomethyl)-7H-pyrano[3,4-d]imidazol-4-one

C17H17N3O3 — CID 134592736

IUPAC3-(2,3-dihydro-1H-inden-5-yl)-6-methyl-6-(nitrosomethyl)-7H-pyrano[3,4-d]imidazol-4-one
SMILESCC1(CN=O)Cc2ncn(-c3ccc4c(c3)CCC4)c2C(=O)O1
InChIInChI=1S/C17H17N3O3/c1-17(9-19-22)8-14-15(16(21)23-17)20(10-18-14)13-6-5-11-3-2-4-12(11)7-13/h5-7,10H,2-4,8-9H2,1H3
InChIKeyHTIDDDOBBCVQFO-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.60
Rot. Bonds3

About 3-(2,3-dihydro-1H-inden-5-yl)-6-methyl-6-(nitrosomethyl)-7H-pyrano[3,4-d]imidazol-4-one

3-(2,3-dihydro-1H-inden-5-yl)-6-methyl-6-(nitrosomethyl)-7H-pyrano[3,4-d]imidazol-4-one (PubChem CID 134592736) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-inden-5-yl)-6-methyl-6-(nitrosomethyl)-7H-pyrano[3,4-d]imidazol-4-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-inden-5-yl)-6-methyl-6-(nitrosomethyl)-7H-pyrano[3,4-d]imidazol-4-one
PubChem CID134592736
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name3-(2,3-dihydro-1H-inden-5-yl)-6-methyl-6-(nitrosomethyl)-7H-pyrano[3,4-d]imidazol-4-one
SMILESCC1(CN=O)Cc2ncn(-c3ccc4c(c3)CCC4)c2C(=O)O1
InChIInChI=1S/C17H17N3O3/c1-17(9-19-22)8-14-15(16(21)23-17)20(10-18-14)13-6-5-11-3-2-4-12(11)7-13/h5-7,10H,2-4,8-9H2,1H3
InChIKeyHTIDDDOBBCVQFO-UHFFFAOYSA-N
XLogP2.60
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-inden-5-yl)-6-methyl-6-(nitrosomethyl)-7H-pyrano[3,4-d]imidazol-4-one?
The IUPAC name of 3-(2,3-dihydro-1H-inden-5-yl)-6-methyl-6-(nitrosomethyl)-7H-pyrano[3,4-d]imidazol-4-one (CID 134592736) is 3-(2,3-dihydro-1H-inden-5-yl)-6-methyl-6-(nitrosomethyl)-7H-pyrano[3,4-d]imidazol-4-one.
What is the SMILES notation for 3-(2,3-dihydro-1H-inden-5-yl)-6-methyl-6-(nitrosomethyl)-7H-pyrano[3,4-d]imidazol-4-one?
The canonical SMILES for 3-(2,3-dihydro-1H-inden-5-yl)-6-methyl-6-(nitrosomethyl)-7H-pyrano[3,4-d]imidazol-4-one is CC1(CN=O)Cc2ncn(-c3ccc4c(c3)CCC4)c2C(=O)O1.
What is the InChIKey of 3-(2,3-dihydro-1H-inden-5-yl)-6-methyl-6-(nitrosomethyl)-7H-pyrano[3,4-d]imidazol-4-one?
The InChIKey is HTIDDDOBBCVQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-17(9-19-22)8-14-15(16(21)23-17)20(10-18-14)13-6-5-11-3-2-4-12(11)7-13/h5-7,10H,2-4,8-9H2,1H3.
What are the key properties of 3-(2,3-dihydro-1H-inden-5-yl)-6-methyl-6-(nitrosomethyl)-7H-pyrano[3,4-d]imidazol-4-one?
3-(2,3-dihydro-1H-inden-5-yl)-6-methyl-6-(nitrosomethyl)-7H-pyrano[3,4-d]imidazol-4-one has a molecular weight of 311.34 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-inden-5-yl)-6-methyl-6-(nitrosomethyl)-7H-pyrano[3,4-d]imidazol-4-one is sourced from PubChem (CID 134592736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).