1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;hydrate;hydrochloride

C12H13ClN2O2 — CID 6419938

IUPAC1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;hydrate;hydrochloride
SMILESCc1[nH]ccc2c1[nH]c1cc(=O)ccc12.Cl.O
InChIInChI=1S/C12H10N2O.ClH.H2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12;;/h2-6,13-14H,1H3;1H;1H2
InChIKeyVYQGBOFPYBNHBX-UHFFFAOYSA-N
MW252.70 g/mol
LogP1.91
Rot. Bonds

About 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;hydrate;hydrochloride

1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;hydrate;hydrochloride (PubChem CID 6419938) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;hydrate;hydrochloride.

Molecular Properties

Compound Name1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;hydrate;hydrochloride
PubChem CID6419938
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;hydrate;hydrochloride
SMILESCc1[nH]ccc2c1[nH]c1cc(=O)ccc12.Cl.O
InChIInChI=1S/C12H10N2O.ClH.H2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12;;/h2-6,13-14H,1H3;1H;1H2
InChIKeyVYQGBOFPYBNHBX-UHFFFAOYSA-N
XLogP1.91
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;hydrate;hydrochloride?
The IUPAC name of 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;hydrate;hydrochloride (CID 6419938) is 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;hydrate;hydrochloride.
What is the SMILES notation for 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;hydrate;hydrochloride?
The canonical SMILES for 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;hydrate;hydrochloride is Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12.Cl.O.
What is the InChIKey of 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;hydrate;hydrochloride?
The InChIKey is VYQGBOFPYBNHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O.ClH.H2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12;;/h2-6,13-14H,1H3;1H;1H2.
What are the key properties of 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;hydrate;hydrochloride?
1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;hydrate;hydrochloride has a molecular weight of 252.70 g/mol, XLogP of 1.91, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;hydrate;hydrochloride is sourced from PubChem (CID 6419938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).