6'-chloro-9'-methyl-4'-propan-2-ylspiro[cyclopropane-1,2'-pyridazino[4,5-g][1,4]benzoxazine]-3'-one

C16H16ClN3O2 — CID 169194902

IUPAC6'-chloro-9'-methyl-4'-propan-2-ylspiro[cyclopropane-1,2'-pyridazino[4,5-g][1,4]benzoxazine]-3'-one
SMILESCc1nnc(Cl)c2cc3c(cc12)OC1(CC1)C(=O)N3C(C)C
InChIInChI=1S/C16H16ClN3O2/c1-8(2)20-12-6-11-10(9(3)18-19-14(11)17)7-13(12)22-16(4-5-16)15(20)21/h6-8H,4-5H2,1-3H3
InChIKeyXUTTWRFVEJODFH-UHFFFAOYSA-N
MW317.78 g/mol
LogP3.26
Rot. Bonds1

About 6'-chloro-9'-methyl-4'-propan-2-ylspiro[cyclopropane-1,2'-pyridazino[4,5-g][1,4]benzoxazine]-3'-one

6'-chloro-9'-methyl-4'-propan-2-ylspiro[cyclopropane-1,2'-pyridazino[4,5-g][1,4]benzoxazine]-3'-one (PubChem CID 169194902) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is 6'-chloro-9'-methyl-4'-propan-2-ylspiro[cyclopropane-1,2'-pyridazino[4,5-g][1,4]benzoxazine]-3'-one.

Molecular Properties

Compound Name6'-chloro-9'-methyl-4'-propan-2-ylspiro[cyclopropane-1,2'-pyridazino[4,5-g][1,4]benzoxazine]-3'-one
PubChem CID169194902
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Name6'-chloro-9'-methyl-4'-propan-2-ylspiro[cyclopropane-1,2'-pyridazino[4,5-g][1,4]benzoxazine]-3'-one
SMILESCc1nnc(Cl)c2cc3c(cc12)OC1(CC1)C(=O)N3C(C)C
InChIInChI=1S/C16H16ClN3O2/c1-8(2)20-12-6-11-10(9(3)18-19-14(11)17)7-13(12)22-16(4-5-16)15(20)21/h6-8H,4-5H2,1-3H3
InChIKeyXUTTWRFVEJODFH-UHFFFAOYSA-N
XLogP3.26
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6'-chloro-9'-methyl-4'-propan-2-ylspiro[cyclopropane-1,2'-pyridazino[4,5-g][1,4]benzoxazine]-3'-one?
The IUPAC name of 6'-chloro-9'-methyl-4'-propan-2-ylspiro[cyclopropane-1,2'-pyridazino[4,5-g][1,4]benzoxazine]-3'-one (CID 169194902) is 6'-chloro-9'-methyl-4'-propan-2-ylspiro[cyclopropane-1,2'-pyridazino[4,5-g][1,4]benzoxazine]-3'-one.
What is the SMILES notation for 6'-chloro-9'-methyl-4'-propan-2-ylspiro[cyclopropane-1,2'-pyridazino[4,5-g][1,4]benzoxazine]-3'-one?
The canonical SMILES for 6'-chloro-9'-methyl-4'-propan-2-ylspiro[cyclopropane-1,2'-pyridazino[4,5-g][1,4]benzoxazine]-3'-one is Cc1nnc(Cl)c2cc3c(cc12)OC1(CC1)C(=O)N3C(C)C.
What is the InChIKey of 6'-chloro-9'-methyl-4'-propan-2-ylspiro[cyclopropane-1,2'-pyridazino[4,5-g][1,4]benzoxazine]-3'-one?
The InChIKey is XUTTWRFVEJODFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2/c1-8(2)20-12-6-11-10(9(3)18-19-14(11)17)7-13(12)22-16(4-5-16)15(20)21/h6-8H,4-5H2,1-3H3.
What are the key properties of 6'-chloro-9'-methyl-4'-propan-2-ylspiro[cyclopropane-1,2'-pyridazino[4,5-g][1,4]benzoxazine]-3'-one?
6'-chloro-9'-methyl-4'-propan-2-ylspiro[cyclopropane-1,2'-pyridazino[4,5-g][1,4]benzoxazine]-3'-one has a molecular weight of 317.78 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-chloro-9'-methyl-4'-propan-2-ylspiro[cyclopropane-1,2'-pyridazino[4,5-g][1,4]benzoxazine]-3'-one is sourced from PubChem (CID 169194902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).