8-imino-4-methyl-9-(pyrrolidine-1-carbonyl)pyrano[2,3-f]chromen-2-one

C18H16N2O4 — CID 127039998

IUPAC8-imino-4-methyl-9-(pyrrolidine-1-carbonyl)pyrano[2,3-f]chromen-2-one
SMILES[H]/N=c1\oc2ccc3c(C)cc(=O)oc3c2cc1C(=O)N1CCCC1
InChIInChI=1S/C18H16N2O4/c1-10-8-15(21)24-16-11(10)4-5-14-12(16)9-13(17(19)23-14)18(22)20-6-2-3-7-20/h4-5,8-9,19H,2-3,6-7H2,1H3/b19-17-
InChIKeyJNVKCNJAACGUID-ZPHPHTNESA-N
MW324.34 g/mol
LogP2.56
Rot. Bonds1

About 8-imino-4-methyl-9-(pyrrolidine-1-carbonyl)pyrano[2,3-f]chromen-2-one

8-imino-4-methyl-9-(pyrrolidine-1-carbonyl)pyrano[2,3-f]chromen-2-one (PubChem CID 127039998) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 8-imino-4-methyl-9-(pyrrolidine-1-carbonyl)pyrano[2,3-f]chromen-2-one.

Molecular Properties

Compound Name8-imino-4-methyl-9-(pyrrolidine-1-carbonyl)pyrano[2,3-f]chromen-2-one
PubChem CID127039998
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name8-imino-4-methyl-9-(pyrrolidine-1-carbonyl)pyrano[2,3-f]chromen-2-one
SMILES[H]/N=c1\oc2ccc3c(C)cc(=O)oc3c2cc1C(=O)N1CCCC1
InChIInChI=1S/C18H16N2O4/c1-10-8-15(21)24-16-11(10)4-5-14-12(16)9-13(17(19)23-14)18(22)20-6-2-3-7-20/h4-5,8-9,19H,2-3,6-7H2,1H3/b19-17-
InChIKeyJNVKCNJAACGUID-ZPHPHTNESA-N
XLogP2.56
TPSA87.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-imino-4-methyl-9-(pyrrolidine-1-carbonyl)pyrano[2,3-f]chromen-2-one?
The IUPAC name of 8-imino-4-methyl-9-(pyrrolidine-1-carbonyl)pyrano[2,3-f]chromen-2-one (CID 127039998) is 8-imino-4-methyl-9-(pyrrolidine-1-carbonyl)pyrano[2,3-f]chromen-2-one.
What is the SMILES notation for 8-imino-4-methyl-9-(pyrrolidine-1-carbonyl)pyrano[2,3-f]chromen-2-one?
The canonical SMILES for 8-imino-4-methyl-9-(pyrrolidine-1-carbonyl)pyrano[2,3-f]chromen-2-one is [H]/N=c1\oc2ccc3c(C)cc(=O)oc3c2cc1C(=O)N1CCCC1.
What is the InChIKey of 8-imino-4-methyl-9-(pyrrolidine-1-carbonyl)pyrano[2,3-f]chromen-2-one?
The InChIKey is JNVKCNJAACGUID-ZPHPHTNESA-N. The full InChI is InChI=1S/C18H16N2O4/c1-10-8-15(21)24-16-11(10)4-5-14-12(16)9-13(17(19)23-14)18(22)20-6-2-3-7-20/h4-5,8-9,19H,2-3,6-7H2,1H3/b19-17-.
What are the key properties of 8-imino-4-methyl-9-(pyrrolidine-1-carbonyl)pyrano[2,3-f]chromen-2-one?
8-imino-4-methyl-9-(pyrrolidine-1-carbonyl)pyrano[2,3-f]chromen-2-one has a molecular weight of 324.34 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-imino-4-methyl-9-(pyrrolidine-1-carbonyl)pyrano[2,3-f]chromen-2-one is sourced from PubChem (CID 127039998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).