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

C17H14N2O3 — CID 162649348

IUPAC4-hydroxy-3-[C-methyl-N-(pyridin-4-ylmethyl)carbonimidoyl]chromen-2-one
SMILESC/C(=N\Cc1ccncc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C17H14N2O3/c1-11(19-10-12-6-8-18-9-7-12)15-16(20)13-4-2-3-5-14(13)22-17(15)21/h2-9,20H,10H2,1H3/b19-11+
InChIKeyYHFINXDZFHMDGI-YBFXNURJSA-N
MW294.31 g/mol
LogP2.90
Rot. Bonds3

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

4-hydroxy-3-[C-methyl-N-(pyridin-4-ylmethyl)carbonimidoyl]chromen-2-one (PubChem CID 162649348) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-hydroxy-3-[C-methyl-N-(pyridin-4-ylmethyl)carbonimidoyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[C-methyl-N-(pyridin-4-ylmethyl)carbonimidoyl]chromen-2-one
PubChem CID162649348
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name4-hydroxy-3-[C-methyl-N-(pyridin-4-ylmethyl)carbonimidoyl]chromen-2-one
SMILESC/C(=N\Cc1ccncc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C17H14N2O3/c1-11(19-10-12-6-8-18-9-7-12)15-16(20)13-4-2-3-5-14(13)22-17(15)21/h2-9,20H,10H2,1H3/b19-11+
InChIKeyYHFINXDZFHMDGI-YBFXNURJSA-N
XLogP2.90
TPSA75.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-Methylphenyl nicotinate
CID 829373
2,5-Dimethylphenyl isonicotinate
CID 821673
1-[3-(4-Methyl-2-oxo-2H-chromen-7-yloxy)-propyl]-pyridinium
CID 16682426
2-Amino-5-oxo-4-pyridin-3-yl-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile
CID 648004
2-amino-5-oxo-4-(4-pyridyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 3755008
N-[1-(2-oxochromen-3-yl)ethylideneamino]pyridine-4-carboxamide
CID 9616326
8-Methoxy-3-pyridin-4-ylmethyl-1,2,3,4-tetrahydro-chromeno[3,4-c]pyridin-5-one
CID 10567839
3-(4-Acetoxybenzylidene)anabaseine
CID 46702533
7-(Pyridin-3-yl) coumarin
CID 137662301
4-Hydroxy-3-[(4-hydroxy-2-oxo-chromen-3-yl)-(2-pyridyl)methyl]chromen-2-one
CID 54682197
3,4-Dimethyl-7-(pyridin-2-ylmethoxy)-chromen-2-one
CID 15066881
Coumarin, 7-methoxy-4-(4-pyridyl)-
CID 13295

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[C-methyl-N-(pyridin-4-ylmethyl)carbonimidoyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[C-methyl-N-(pyridin-4-ylmethyl)carbonimidoyl]chromen-2-one (CID 162649348) is 4-hydroxy-3-[C-methyl-N-(pyridin-4-ylmethyl)carbonimidoyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[C-methyl-N-(pyridin-4-ylmethyl)carbonimidoyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[C-methyl-N-(pyridin-4-ylmethyl)carbonimidoyl]chromen-2-one is C/C(=N\Cc1ccncc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 4-hydroxy-3-[C-methyl-N-(pyridin-4-ylmethyl)carbonimidoyl]chromen-2-one?
The InChIKey is YHFINXDZFHMDGI-YBFXNURJSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-11(19-10-12-6-8-18-9-7-12)15-16(20)13-4-2-3-5-14(13)22-17(15)21/h2-9,20H,10H2,1H3/b19-11+.
What are the key properties of 4-hydroxy-3-[C-methyl-N-(pyridin-4-ylmethyl)carbonimidoyl]chromen-2-one?
4-hydroxy-3-[C-methyl-N-(pyridin-4-ylmethyl)carbonimidoyl]chromen-2-one has a molecular weight of 294.31 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[C-methyl-N-(pyridin-4-ylmethyl)carbonimidoyl]chromen-2-one is sourced from PubChem (CID 162649348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).