2-cyano-3-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]-N-methylprop-2-enamide

C17H15N3O4 — CID 958116

IUPAC2-cyano-3-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]-N-methylprop-2-enamide
SMILESCNC(=O)C(C#N)=Cc1ccc(-c2cc(C)c(C)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C17H15N3O4/c1-10-6-12(8-15(11(10)2)20(22)23)16-5-4-14(24-16)7-13(9-18)17(21)19-3/h4-8H,1-3H3,(H,19,21)
InChIKeyCCSQOZOIBDORLG-UHFFFAOYSA-N
MW325.32 g/mol
LogP3.12
Rot. Bonds4

About 2-cyano-3-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]-N-methylprop-2-enamide

2-cyano-3-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]-N-methylprop-2-enamide (PubChem CID 958116) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-cyano-3-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]-N-methylprop-2-enamide
PubChem CID958116
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name2-cyano-3-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]-N-methylprop-2-enamide
SMILESCNC(=O)C(C#N)=Cc1ccc(-c2cc(C)c(C)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C17H15N3O4/c1-10-6-12(8-15(11(10)2)20(22)23)16-5-4-14(24-16)7-13(9-18)17(21)19-3/h4-8H,1-3H3,(H,19,21)
InChIKeyCCSQOZOIBDORLG-UHFFFAOYSA-N
XLogP3.12
TPSA109.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-methylprop-2-enamide
CID 6001409
(Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 874044
3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide
CID 3276174
2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enethioamide
CID 2984226
ethyl (Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 2293752
(Z)-2-cyano-3-[5-(3-fluorophenyl)furan-2-yl]-N-methylprop-2-enamide
CID 126025634
methyl 4-[5-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 782487
(Z)-2-cyano-N-(2-methylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 2208518
(E)-2-cyano-3-[5-(3,5-dinitrophenyl)furan-2-yl]prop-2-enamide
CID 94844730
(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 94846155
(E)-2-cyano-N-(2-nitrophenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 18863676
(E)-3-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706482

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]-N-methylprop-2-enamide?
The IUPAC name of 2-cyano-3-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]-N-methylprop-2-enamide (CID 958116) is 2-cyano-3-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]-N-methylprop-2-enamide.
What is the SMILES notation for 2-cyano-3-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]-N-methylprop-2-enamide?
The canonical SMILES for 2-cyano-3-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]-N-methylprop-2-enamide is CNC(=O)C(C#N)=Cc1ccc(-c2cc(C)c(C)c([N+](=O)[O-])c2)o1.
What is the InChIKey of 2-cyano-3-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]-N-methylprop-2-enamide?
The InChIKey is CCSQOZOIBDORLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-10-6-12(8-15(11(10)2)20(22)23)16-5-4-14(24-16)7-13(9-18)17(21)19-3/h4-8H,1-3H3,(H,19,21).
What are the key properties of 2-cyano-3-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]-N-methylprop-2-enamide?
2-cyano-3-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]-N-methylprop-2-enamide has a molecular weight of 325.32 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 958116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).