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

C15H10ClN3O4 — CID 6001409

IUPAC(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-methylprop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C15H10ClN3O4/c1-18-15(20)10(8-17)6-11-3-5-14(23-11)9-2-4-12(16)13(7-9)19(21)22/h2-7H,1H3,(H,18,20)/b10-6+
InChIKeyTYNQLXXTSMXZOP-UXBLZVDNSA-N
MW331.72 g/mol
LogP3.16
Rot. Bonds4

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

(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-methylprop-2-enamide (PubChem CID 6001409) has the molecular formula C15H10ClN3O4 and a molecular weight of 331.72 g/mol. Its IUPAC name is (E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-methylprop-2-enamide
PubChem CID6001409
Molecular FormulaC15H10ClN3O4
Molecular Weight331.72 g/mol
Exact Mass331.04
IUPAC Name(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-methylprop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C15H10ClN3O4/c1-18-15(20)10(8-17)6-11-3-5-14(23-11)9-2-4-12(16)13(7-9)19(21)22/h2-7H,1H3,(H,18,20)/b10-6+
InChIKeyTYNQLXXTSMXZOP-UXBLZVDNSA-N
XLogP3.16
TPSA109.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.72
LogP ≤ 53.16
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

3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide
CID 3276174
(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 94846155
2-cyano-3-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]-N-methylprop-2-enamide
CID 958116
(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7494065
2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 800291
(Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 874044
(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
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
butyl 2-[[3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3305430
(E)-N-butyl-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 7515934

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-methylprop-2-enamide (CID 6001409) is (E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-methylprop-2-enamide is CNC(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1.
What is the InChIKey of (E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-methylprop-2-enamide?
The InChIKey is TYNQLXXTSMXZOP-UXBLZVDNSA-N. The full InChI is InChI=1S/C15H10ClN3O4/c1-18-15(20)10(8-17)6-11-3-5-14(23-11)9-2-4-12(16)13(7-9)19(21)22/h2-7H,1H3,(H,18,20)/b10-6+.
What are the key properties of (E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-methylprop-2-enamide?
(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-methylprop-2-enamide has a molecular weight of 331.72 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-methylprop-2-enamide is sourced from PubChem (CID 6001409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).