2-methyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one;hydrochloride

C9H14ClN3O — CID 86686060

IUPAC2-methyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one;hydrochloride
SMILESCl.Cn1nc2c(cc1=O)CCNCC2
InChIInChI=1S/C9H13N3O.ClH/c1-12-9(13)6-7-2-4-10-5-3-8(7)11-12;/h6,10H,2-5H2,1H3;1H
InChIKeyATKHYOSOFMPPAP-UHFFFAOYSA-N
MW215.68 g/mol
LogP-0.11
Rot. Bonds

About 2-methyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one;hydrochloride

2-methyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one;hydrochloride (PubChem CID 86686060) has the molecular formula C9H14ClN3O and a molecular weight of 215.68 g/mol. Its IUPAC name is 2-methyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one;hydrochloride.

Molecular Properties

Compound Name2-methyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one;hydrochloride
PubChem CID86686060
Molecular FormulaC9H14ClN3O
Molecular Weight215.68 g/mol
Exact Mass215.08
IUPAC Name2-methyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one;hydrochloride
SMILESCl.Cn1nc2c(cc1=O)CCNCC2
InChIInChI=1S/C9H13N3O.ClH/c1-12-9(13)6-7-2-4-10-5-3-8(7)11-12;/h6,10H,2-5H2,1H3;1H
InChIKeyATKHYOSOFMPPAP-UHFFFAOYSA-N
XLogP-0.11
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one;hydrochloride?
The IUPAC name of 2-methyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one;hydrochloride (CID 86686060) is 2-methyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one;hydrochloride.
What is the SMILES notation for 2-methyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one;hydrochloride?
The canonical SMILES for 2-methyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one;hydrochloride is Cl.Cn1nc2c(cc1=O)CCNCC2.
What is the InChIKey of 2-methyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one;hydrochloride?
The InChIKey is ATKHYOSOFMPPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O.ClH/c1-12-9(13)6-7-2-4-10-5-3-8(7)11-12;/h6,10H,2-5H2,1H3;1H.
What are the key properties of 2-methyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one;hydrochloride?
2-methyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one;hydrochloride has a molecular weight of 215.68 g/mol, XLogP of -0.11, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one;hydrochloride is sourced from PubChem (CID 86686060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).