methyl 2-chloro-5-[4-(2,2-dicyanoethenyl)furan-3-yl]benzoate

C16H9ClN2O3 — CID 767588

IUPACmethyl 2-chloro-5-[4-(2,2-dicyanoethenyl)furan-3-yl]benzoate
SMILESCOC(=O)c1cc(-c2cocc2C=C(C#N)C#N)ccc1Cl
InChIInChI=1S/C16H9ClN2O3/c1-21-16(20)13-5-11(2-3-15(13)17)14-9-22-8-12(14)4-10(6-18)7-19/h2-5,8-9H,1H3
InChIKeyNGNZDXUWKVKIMB-UHFFFAOYSA-N
MW312.71 g/mol
LogP3.82
Rot. Bonds3

About methyl 2-chloro-5-[4-(2,2-dicyanoethenyl)furan-3-yl]benzoate

methyl 2-chloro-5-[4-(2,2-dicyanoethenyl)furan-3-yl]benzoate (PubChem CID 767588) has the molecular formula C16H9ClN2O3 and a molecular weight of 312.71 g/mol. Its IUPAC name is methyl 2-chloro-5-[4-(2,2-dicyanoethenyl)furan-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[4-(2,2-dicyanoethenyl)furan-3-yl]benzoate
PubChem CID767588
Molecular FormulaC16H9ClN2O3
Molecular Weight312.71 g/mol
Exact Mass312.03
IUPAC Namemethyl 2-chloro-5-[4-(2,2-dicyanoethenyl)furan-3-yl]benzoate
SMILESCOC(=O)c1cc(-c2cocc2C=C(C#N)C#N)ccc1Cl
InChIInChI=1S/C16H9ClN2O3/c1-21-16(20)13-5-11(2-3-15(13)17)14-9-22-8-12(14)4-10(6-18)7-19/h2-5,8-9H,1H3
InChIKeyNGNZDXUWKVKIMB-UHFFFAOYSA-N
XLogP3.82
TPSA87.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.71
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[5-(3-amino-2-cyano-3-oxoprop-1-enyl)furan-2-yl]-2-chlorobenzoate
CID 630273
methyl 2-chloro-5-(furan-2-yl)benzoate
CID 168524498
methyl 2-chloro-5-cyanobenzoate
CID 16659388
4-(4-chloro-3-methoxycarbonylphenyl)-3-hydroxybenzoic acid
CID 53228498
2-methylpropyl 2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoate
CID 50884678
methyl 4-(4-hydroxyphenyl)furan-3-carboxylate
CID 117223672
4-(4-chloro-3-methoxycarbonylphenyl)-2-hydroxybenzoic acid
CID 53228500
methyl 2-chloro-5-(3-hydroxy-2-pyridinyl)benzoate
CID 53218200
methyl 2-chloro-5-ethynylbenzoate
CID 86595910
methyl 2,4-dichloro-5-(4-nitrophenyl)benzoate
CID 54792410
4-(4-chloro-3-methoxycarbonylphenyl)-2-methoxybenzoic acid
CID 53228513
methyl 2-chloro-5-(1H-pyrazol-4-yl)benzoate
CID 129283677

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[4-(2,2-dicyanoethenyl)furan-3-yl]benzoate?
The IUPAC name of methyl 2-chloro-5-[4-(2,2-dicyanoethenyl)furan-3-yl]benzoate (CID 767588) is methyl 2-chloro-5-[4-(2,2-dicyanoethenyl)furan-3-yl]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[4-(2,2-dicyanoethenyl)furan-3-yl]benzoate?
The canonical SMILES for methyl 2-chloro-5-[4-(2,2-dicyanoethenyl)furan-3-yl]benzoate is COC(=O)c1cc(-c2cocc2C=C(C#N)C#N)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[4-(2,2-dicyanoethenyl)furan-3-yl]benzoate?
The InChIKey is NGNZDXUWKVKIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2O3/c1-21-16(20)13-5-11(2-3-15(13)17)14-9-22-8-12(14)4-10(6-18)7-19/h2-5,8-9H,1H3.
What are the key properties of methyl 2-chloro-5-[4-(2,2-dicyanoethenyl)furan-3-yl]benzoate?
methyl 2-chloro-5-[4-(2,2-dicyanoethenyl)furan-3-yl]benzoate has a molecular weight of 312.71 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[4-(2,2-dicyanoethenyl)furan-3-yl]benzoate is sourced from PubChem (CID 767588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).