methyl 5-[4-(2,2-dicyanoethenylamino)phenyl]furan-2-carboxylate

C16H11N3O3 — CID 168542399

IUPACmethyl 5-[4-(2,2-dicyanoethenylamino)phenyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(NC=C(C#N)C#N)cc2)o1
InChIInChI=1S/C16H11N3O3/c1-21-16(20)15-7-6-14(22-15)12-2-4-13(5-3-12)19-10-11(8-17)9-18/h2-7,10,19H,1H3
InChIKeyDOMXJVUZOPUJPD-UHFFFAOYSA-N
MW293.28 g/mol
LogP3.08
Rot. Bonds4

About methyl 5-[4-(2,2-dicyanoethenylamino)phenyl]furan-2-carboxylate

methyl 5-[4-(2,2-dicyanoethenylamino)phenyl]furan-2-carboxylate (PubChem CID 168542399) has the molecular formula C16H11N3O3 and a molecular weight of 293.28 g/mol. Its IUPAC name is methyl 5-[4-(2,2-dicyanoethenylamino)phenyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(2,2-dicyanoethenylamino)phenyl]furan-2-carboxylate
PubChem CID168542399
Molecular FormulaC16H11N3O3
Molecular Weight293.28 g/mol
Exact Mass293.08
IUPAC Namemethyl 5-[4-(2,2-dicyanoethenylamino)phenyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(NC=C(C#N)C#N)cc2)o1
InChIInChI=1S/C16H11N3O3/c1-21-16(20)15-7-6-14(22-15)12-2-4-13(5-3-12)19-10-11(8-17)9-18/h2-7,10,19H,1H3
InChIKeyDOMXJVUZOPUJPD-UHFFFAOYSA-N
XLogP3.08
TPSA99.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[4-[(2-sulfanylacetyl)amino]phenyl]furan-2-carboxylate
CID 25257380
2-[4-(2,2-dicyanoethenylamino)phenyl]acetamide
CID 168545042
methyl 5-(4-propan-2-ylphenyl)furan-2-carboxylate
CID 20750206
tert-butyl 4-(2,2-dicyanoethenylamino)benzoate
CID 168545502
methyl 5-[4-[(4-phenylphenyl)carbamoyl]phenyl]furan-2-carboxylate
CID 175731652
methyl 5-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]furan-2-carboxylate
CID 169361519
propan-2-yl 4-(2,2-dicyanoethenylamino)benzoate
CID 168545508
propyl 4-(2,2-dicyanoethenylamino)benzoate
CID 17134916
2-[[4-(3-methoxyphenyl)anilino]methylidene]propanedinitrile
CID 168542114
methyl 5-(2,2-dicyanoethenylamino)-1-methylindazole-3-carboxylate
CID 168544733
2-[4-(2,2-dicyanoethenylamino)phenyl]-2-methylpropanoic acid
CID 168542488
2-[(4-methylsulfonylanilino)methylidene]propanedinitrile
CID 168511617

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(2,2-dicyanoethenylamino)phenyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[4-(2,2-dicyanoethenylamino)phenyl]furan-2-carboxylate (CID 168542399) is methyl 5-[4-(2,2-dicyanoethenylamino)phenyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[4-(2,2-dicyanoethenylamino)phenyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[4-(2,2-dicyanoethenylamino)phenyl]furan-2-carboxylate is COC(=O)c1ccc(-c2ccc(NC=C(C#N)C#N)cc2)o1.
What is the InChIKey of methyl 5-[4-(2,2-dicyanoethenylamino)phenyl]furan-2-carboxylate?
The InChIKey is DOMXJVUZOPUJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O3/c1-21-16(20)15-7-6-14(22-15)12-2-4-13(5-3-12)19-10-11(8-17)9-18/h2-7,10,19H,1H3.
What are the key properties of methyl 5-[4-(2,2-dicyanoethenylamino)phenyl]furan-2-carboxylate?
methyl 5-[4-(2,2-dicyanoethenylamino)phenyl]furan-2-carboxylate has a molecular weight of 293.28 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(2,2-dicyanoethenylamino)phenyl]furan-2-carboxylate is sourced from PubChem (CID 168542399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).