(Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide

C14H8ClN3O4 — CID 799260

IUPAC(Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)C(N)=O
InChIInChI=1S/C14H8ClN3O4/c15-12-6-9(18(20)21)1-3-11(12)13-4-2-10(22-13)5-8(7-16)14(17)19/h1-6H,(H2,17,19)/b8-5-
InChIKeyDNSXBWXXEDPVLN-YVMONPNESA-N
MW317.69 g/mol
LogP2.90
Rot. Bonds4

About (Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide

(Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide (PubChem CID 799260) has the molecular formula C14H8ClN3O4 and a molecular weight of 317.69 g/mol. Its IUPAC name is (Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide
PubChem CID799260
Molecular FormulaC14H8ClN3O4
Molecular Weight317.69 g/mol
Exact Mass317.02
IUPAC Name(Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)C(N)=O
InChIInChI=1S/C14H8ClN3O4/c15-12-6-9(18(20)21)1-3-11(12)13-4-2-10(22-13)5-8(7-16)14(17)19/h1-6H,(H2,17,19)/b8-5-
InChIKeyDNSXBWXXEDPVLN-YVMONPNESA-N
XLogP2.90
TPSA123.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.69
LogP ≤ 52.90
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-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381746
(E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 800289
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2208468
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 1350949
(Z)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 874049
3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 3326557
(E)-2-cyano-3-[5-(3,5-dinitrophenyl)furan-2-yl]prop-2-enamide
CID 94844730
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 6196976
(E)-N-(3-bromophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 1187443
3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 1178608
(E)-N-(4-bromo-2-fluorophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 1128259
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]prop-2-enoate
CID 7174466

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide (CID 799260) is (Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide is N#C/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)C(N)=O.
What is the InChIKey of (Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide?
The InChIKey is DNSXBWXXEDPVLN-YVMONPNESA-N. The full InChI is InChI=1S/C14H8ClN3O4/c15-12-6-9(18(20)21)1-3-11(12)13-4-2-10(22-13)5-8(7-16)14(17)19/h1-6H,(H2,17,19)/b8-5-.
What are the key properties of (Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide?
(Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide has a molecular weight of 317.69 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 799260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).