methyl 2-[(3-hydroxy-1-oxoisochromen-4-yl)methylideneamino]benzoate

C18H13NO5 — CID 4829800

IUPACmethyl 2-[(3-hydroxy-1-oxoisochromen-4-yl)methylideneamino]benzoate
SMILESCOC(=O)c1ccccc1/N=C/c1c(O)oc(=O)c2ccccc12
InChIInChI=1S/C18H13NO5/c1-23-16(20)13-8-4-5-9-15(13)19-10-14-11-6-2-3-7-12(11)17(21)24-18(14)22/h2-10,22H,1H3/b19-10+
InChIKeyILRMETUTLRAHGG-VXLYETTFSA-N
MW323.30 g/mol
LogP3.04
Rot. Bonds3

About methyl 2-[(3-hydroxy-1-oxoisochromen-4-yl)methylideneamino]benzoate

methyl 2-[(3-hydroxy-1-oxoisochromen-4-yl)methylideneamino]benzoate (PubChem CID 4829800) has the molecular formula C18H13NO5 and a molecular weight of 323.30 g/mol. Its IUPAC name is methyl 2-[(3-hydroxy-1-oxoisochromen-4-yl)methylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3-hydroxy-1-oxoisochromen-4-yl)methylideneamino]benzoate
PubChem CID4829800
Molecular FormulaC18H13NO5
Molecular Weight323.30 g/mol
Exact Mass323.08
IUPAC Namemethyl 2-[(3-hydroxy-1-oxoisochromen-4-yl)methylideneamino]benzoate
SMILESCOC(=O)c1ccccc1/N=C/c1c(O)oc(=O)c2ccccc12
InChIInChI=1S/C18H13NO5/c1-23-16(20)13-8-4-5-9-15(13)19-10-14-11-6-2-3-7-12(11)17(21)24-18(14)22/h2-10,22H,1H3/b19-10+
InChIKeyILRMETUTLRAHGG-VXLYETTFSA-N
XLogP3.04
TPSA89.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-hydroxy-1-oxoisochromen-4-yl)methylideneamino]benzoate?
The IUPAC name of methyl 2-[(3-hydroxy-1-oxoisochromen-4-yl)methylideneamino]benzoate (CID 4829800) is methyl 2-[(3-hydroxy-1-oxoisochromen-4-yl)methylideneamino]benzoate.
What is the SMILES notation for methyl 2-[(3-hydroxy-1-oxoisochromen-4-yl)methylideneamino]benzoate?
The canonical SMILES for methyl 2-[(3-hydroxy-1-oxoisochromen-4-yl)methylideneamino]benzoate is COC(=O)c1ccccc1/N=C/c1c(O)oc(=O)c2ccccc12.
What is the InChIKey of methyl 2-[(3-hydroxy-1-oxoisochromen-4-yl)methylideneamino]benzoate?
The InChIKey is ILRMETUTLRAHGG-VXLYETTFSA-N. The full InChI is InChI=1S/C18H13NO5/c1-23-16(20)13-8-4-5-9-15(13)19-10-14-11-6-2-3-7-12(11)17(21)24-18(14)22/h2-10,22H,1H3/b19-10+.
What are the key properties of methyl 2-[(3-hydroxy-1-oxoisochromen-4-yl)methylideneamino]benzoate?
methyl 2-[(3-hydroxy-1-oxoisochromen-4-yl)methylideneamino]benzoate has a molecular weight of 323.30 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-hydroxy-1-oxoisochromen-4-yl)methylideneamino]benzoate is sourced from PubChem (CID 4829800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).