methyl 2-cyano-3-(8-methoxy-2H-chromen-3-yl)prop-2-enoate

C15H13NO4 — CID 4861892

IUPACmethyl 2-cyano-3-(8-methoxy-2H-chromen-3-yl)prop-2-enoate
SMILESCOC(=O)C(C#N)=CC1=Cc2cccc(OC)c2OC1
InChIInChI=1S/C15H13NO4/c1-18-13-5-3-4-11-6-10(9-20-14(11)13)7-12(8-16)15(17)19-2/h3-7H,9H2,1-2H3
InChIKeyYSJOWUJBMKGYTI-UHFFFAOYSA-N
MW271.27 g/mol
LogP2.09
Rot. Bonds3

About methyl 2-cyano-3-(8-methoxy-2H-chromen-3-yl)prop-2-enoate

methyl 2-cyano-3-(8-methoxy-2H-chromen-3-yl)prop-2-enoate (PubChem CID 4861892) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is methyl 2-cyano-3-(8-methoxy-2H-chromen-3-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-(8-methoxy-2H-chromen-3-yl)prop-2-enoate
PubChem CID4861892
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Namemethyl 2-cyano-3-(8-methoxy-2H-chromen-3-yl)prop-2-enoate
SMILESCOC(=O)C(C#N)=CC1=Cc2cccc(OC)c2OC1
InChIInChI=1S/C15H13NO4/c1-18-13-5-3-4-11-6-10(9-20-14(11)13)7-12(8-16)15(17)19-2/h3-7H,9H2,1-2H3
InChIKeyYSJOWUJBMKGYTI-UHFFFAOYSA-N
XLogP2.09
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-(8-methoxy-2H-chromen-3-yl)prop-2-enamide
CID 4711139
2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(2-methoxyethyl)prop-2-enamide
CID 4861893
2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 4861887
methyl (E)-2-cyano-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 6138999
propan-2-yl (Z)-3-(2H-chromen-3-yl)-2-cyanoprop-2-enoate
CID 47016477
2-[1-fluoro-2-(8-methoxy-2H-chromen-3-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110145
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
N-cyclopentyl-8-methoxy-2H-chromene-3-carboxamide
CID 22578405
8-methoxy-2H-chromene-3-sulfonyl fluoride
CID 165460189
(E)-3-(2H-chromen-3-yl)-2-cyano-N-cyclopropylprop-2-enamide
CID 124661956
(Z)-2-cyano-3-(8-methoxy-2-methyl-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 23428433
methyl (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 768567

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-(8-methoxy-2H-chromen-3-yl)prop-2-enoate?
The IUPAC name of methyl 2-cyano-3-(8-methoxy-2H-chromen-3-yl)prop-2-enoate (CID 4861892) is methyl 2-cyano-3-(8-methoxy-2H-chromen-3-yl)prop-2-enoate.
What is the SMILES notation for methyl 2-cyano-3-(8-methoxy-2H-chromen-3-yl)prop-2-enoate?
The canonical SMILES for methyl 2-cyano-3-(8-methoxy-2H-chromen-3-yl)prop-2-enoate is COC(=O)C(C#N)=CC1=Cc2cccc(OC)c2OC1.
What is the InChIKey of methyl 2-cyano-3-(8-methoxy-2H-chromen-3-yl)prop-2-enoate?
The InChIKey is YSJOWUJBMKGYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c1-18-13-5-3-4-11-6-10(9-20-14(11)13)7-12(8-16)15(17)19-2/h3-7H,9H2,1-2H3.
What are the key properties of methyl 2-cyano-3-(8-methoxy-2H-chromen-3-yl)prop-2-enoate?
methyl 2-cyano-3-(8-methoxy-2H-chromen-3-yl)prop-2-enoate has a molecular weight of 271.27 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-(8-methoxy-2H-chromen-3-yl)prop-2-enoate is sourced from PubChem (CID 4861892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).