propan-2-yl (Z)-3-(2H-chromen-3-yl)-2-cyanoprop-2-enoate

C16H15NO3 — CID 47016477

IUPACpropan-2-yl (Z)-3-(2H-chromen-3-yl)-2-cyanoprop-2-enoate
SMILESCC(C)OC(=O)/C(C#N)=C\C1=Cc2ccccc2OC1
InChIInChI=1S/C16H15NO3/c1-11(2)20-16(18)14(9-17)8-12-7-13-5-3-4-6-15(13)19-10-12/h3-8,11H,10H2,1-2H3/b14-8-
InChIKeyPBOMFGLPYINSMA-ZSOIEALJSA-N
MW269.30 g/mol
LogP2.86
Rot. Bonds3

About propan-2-yl (Z)-3-(2H-chromen-3-yl)-2-cyanoprop-2-enoate

propan-2-yl (Z)-3-(2H-chromen-3-yl)-2-cyanoprop-2-enoate (PubChem CID 47016477) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is propan-2-yl (Z)-3-(2H-chromen-3-yl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-3-(2H-chromen-3-yl)-2-cyanoprop-2-enoate
PubChem CID47016477
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Namepropan-2-yl (Z)-3-(2H-chromen-3-yl)-2-cyanoprop-2-enoate
SMILESCC(C)OC(=O)/C(C#N)=C\C1=Cc2ccccc2OC1
InChIInChI=1S/C16H15NO3/c1-11(2)20-16(18)14(9-17)8-12-7-13-5-3-4-6-15(13)19-10-12/h3-8,11H,10H2,1-2H3/b14-8-
InChIKeyPBOMFGLPYINSMA-ZSOIEALJSA-N
XLogP2.86
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-(2H-chromen-3-yl)-2-cyano-N-ethylprop-2-enamide
CID 962460
(E)-3-(2H-chromen-3-yl)-2-cyano-N-cyclopropylprop-2-enamide
CID 124661956
(E)-3-(2H-chromen-3-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 6526280
methyl 2-cyano-3-(8-methoxy-2H-chromen-3-yl)prop-2-enoate
CID 4861892
propan-2-yl 2-cyano-3-(2-hydroxyphenyl)prop-2-enoate
CID 139577993
2-cyano-3-(8-methoxy-2H-chromen-3-yl)prop-2-enamide
CID 4711139
propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 15317941
propan-2-yl (E)-2-cyano-3-[3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]phenyl]prop-2-enoate
CID 9447251
3-(2H-chromen-3-yl)prop-2-enoic acid
CID 53405773
propan-2-yl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 3388986
propan-2-yl (Z)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 23007455
propan-2-yl (E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
CID 679324

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-3-(2H-chromen-3-yl)-2-cyanoprop-2-enoate?
The IUPAC name of propan-2-yl (Z)-3-(2H-chromen-3-yl)-2-cyanoprop-2-enoate (CID 47016477) is propan-2-yl (Z)-3-(2H-chromen-3-yl)-2-cyanoprop-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-3-(2H-chromen-3-yl)-2-cyanoprop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-3-(2H-chromen-3-yl)-2-cyanoprop-2-enoate is CC(C)OC(=O)/C(C#N)=C\C1=Cc2ccccc2OC1.
What is the InChIKey of propan-2-yl (Z)-3-(2H-chromen-3-yl)-2-cyanoprop-2-enoate?
The InChIKey is PBOMFGLPYINSMA-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H15NO3/c1-11(2)20-16(18)14(9-17)8-12-7-13-5-3-4-6-15(13)19-10-12/h3-8,11H,10H2,1-2H3/b14-8-.
What are the key properties of propan-2-yl (Z)-3-(2H-chromen-3-yl)-2-cyanoprop-2-enoate?
propan-2-yl (Z)-3-(2H-chromen-3-yl)-2-cyanoprop-2-enoate has a molecular weight of 269.30 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-3-(2H-chromen-3-yl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 47016477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).