(E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoate

C14H6ClN2O5- — CID 6932977

IUPAC(E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoate
SMILESN#C/C(=C\c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)C(=O)[O-]
InChIInChI=1S/C14H7ClN2O5/c15-9-1-3-11(12(6-9)17(20)21)13-4-2-10(22-13)5-8(7-16)14(18)19/h1-6H,(H,18,19)/p-1/b8-5+
InChIKeyJJZJZYFOCZWOEH-VMPITWQZSA-M
MW317.66 g/mol
LogP2.17
Rot. Bonds4

About (E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoate

(E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoate (PubChem CID 6932977) has the molecular formula C14H6ClN2O5- and a molecular weight of 317.66 g/mol. Its IUPAC name is (E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name(E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoate
PubChem CID6932977
Molecular FormulaC14H6ClN2O5-
Molecular Weight317.66 g/mol
Exact Mass317.00
IUPAC Name(E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoate
SMILESN#C/C(=C\c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)C(=O)[O-]
InChIInChI=1S/C14H7ClN2O5/c15-9-1-3-11(12(6-9)17(20)21)13-4-2-10(22-13)5-8(7-16)14(18)19/h1-6H,(H,18,19)/p-1/b8-5+
InChIKeyJJZJZYFOCZWOEH-VMPITWQZSA-M
XLogP2.17
TPSA120.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.66
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 789763
(E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide
CID 7333579
(Z)-N-(4-chlorophenyl)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1355038
(Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 799260
(3Z)-2-amino-4-[5-(4-methyl-2-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 6157377
(E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enehydrazide
CID 91675713
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2208468
(E)-2-cyano-N-(2,3-dichlorophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 18863606
(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 5337319
3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 3326557
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381746
(Z)-3-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2213374

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoate?
The IUPAC name of (E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoate (CID 6932977) is (E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for (E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for (E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoate is N#C/C(=C\c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)C(=O)[O-].
What is the InChIKey of (E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoate?
The InChIKey is JJZJZYFOCZWOEH-VMPITWQZSA-M. The full InChI is InChI=1S/C14H7ClN2O5/c15-9-1-3-11(12(6-9)17(20)21)13-4-2-10(22-13)5-8(7-16)14(18)19/h1-6H,(H,18,19)/p-1/b8-5+.
What are the key properties of (E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoate?
(E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoate has a molecular weight of 317.66 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 6932977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).