3-hydroxy-2-[C-methyl-N-(pyridin-4-ylmethyl)carbonimidoyl]inden-1-one

C17H14N2O2 — CID 135401672

IUPAC3-hydroxy-2-[C-methyl-N-(pyridin-4-ylmethyl)carbonimidoyl]inden-1-one
SMILESC/C(=N\Cc1ccncc1)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C17H14N2O2/c1-11(19-10-12-6-8-18-9-7-12)15-16(20)13-4-2-3-5-14(13)17(15)21/h2-9,20H,10H2,1H3/b19-11+
InChIKeyOGNQJGMJRHRBLV-YBFXNURJSA-N
MW278.31 g/mol
LogP3.21
Rot. Bonds3

About 3-hydroxy-2-[C-methyl-N-(pyridin-4-ylmethyl)carbonimidoyl]inden-1-one

3-hydroxy-2-[C-methyl-N-(pyridin-4-ylmethyl)carbonimidoyl]inden-1-one (PubChem CID 135401672) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-hydroxy-2-[C-methyl-N-(pyridin-4-ylmethyl)carbonimidoyl]inden-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[C-methyl-N-(pyridin-4-ylmethyl)carbonimidoyl]inden-1-one
PubChem CID135401672
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name3-hydroxy-2-[C-methyl-N-(pyridin-4-ylmethyl)carbonimidoyl]inden-1-one
SMILESC/C(=N\Cc1ccncc1)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C17H14N2O2/c1-11(19-10-12-6-8-18-9-7-12)15-16(20)13-4-2-3-5-14(13)17(15)21/h2-9,20H,10H2,1H3/b19-11+
InChIKeyOGNQJGMJRHRBLV-YBFXNURJSA-N
XLogP3.21
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[C-methyl-N-(pyridin-4-ylmethyl)carbonimidoyl]inden-1-one?
The IUPAC name of 3-hydroxy-2-[C-methyl-N-(pyridin-4-ylmethyl)carbonimidoyl]inden-1-one (CID 135401672) is 3-hydroxy-2-[C-methyl-N-(pyridin-4-ylmethyl)carbonimidoyl]inden-1-one.
What is the SMILES notation for 3-hydroxy-2-[C-methyl-N-(pyridin-4-ylmethyl)carbonimidoyl]inden-1-one?
The canonical SMILES for 3-hydroxy-2-[C-methyl-N-(pyridin-4-ylmethyl)carbonimidoyl]inden-1-one is C/C(=N\Cc1ccncc1)C1=C(O)c2ccccc2C1=O.
What is the InChIKey of 3-hydroxy-2-[C-methyl-N-(pyridin-4-ylmethyl)carbonimidoyl]inden-1-one?
The InChIKey is OGNQJGMJRHRBLV-YBFXNURJSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-11(19-10-12-6-8-18-9-7-12)15-16(20)13-4-2-3-5-14(13)17(15)21/h2-9,20H,10H2,1H3/b19-11+.
What are the key properties of 3-hydroxy-2-[C-methyl-N-(pyridin-4-ylmethyl)carbonimidoyl]inden-1-one?
3-hydroxy-2-[C-methyl-N-(pyridin-4-ylmethyl)carbonimidoyl]inden-1-one has a molecular weight of 278.31 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[C-methyl-N-(pyridin-4-ylmethyl)carbonimidoyl]inden-1-one is sourced from PubChem (CID 135401672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).