(E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile

C16H12BrN3O4 — CID 21381699

IUPAC(E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
SMILESCN(C)c1oc(/C=C(\C#N)C(=O)c2cccc([N+](=O)[O-])c2)cc1Br
InChIInChI=1S/C16H12BrN3O4/c1-19(2)16-14(17)8-13(24-16)7-11(9-18)15(21)10-4-3-5-12(6-10)20(22)23/h3-8H,1-2H3/b11-7+
InChIKeyWPBMQMWTNDPSEM-YRNVUSSQSA-N
MW390.19 g/mol
LogP3.81
Rot. Bonds5

About (E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile

(E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile (PubChem CID 21381699) has the molecular formula C16H12BrN3O4 and a molecular weight of 390.19 g/mol. Its IUPAC name is (E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
PubChem CID21381699
Molecular FormulaC16H12BrN3O4
Molecular Weight390.19 g/mol
Exact Mass389.00
IUPAC Name(E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
SMILESCN(C)c1oc(/C=C(\C#N)C(=O)c2cccc([N+](=O)[O-])c2)cc1Br
InChIInChI=1S/C16H12BrN3O4/c1-19(2)16-14(17)8-13(24-16)7-11(9-18)15(21)10-4-3-5-12(6-10)20(22)23/h3-8H,1-2H3/b11-7+
InChIKeyWPBMQMWTNDPSEM-YRNVUSSQSA-N
XLogP3.81
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.19
LogP ≤ 53.81
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

N-[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-nitrobenzamide
CID 91991410
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381746
3-(5-bromothiophen-2-yl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 5025861
(E)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381583
(E)-2-(3-nitrobenzoyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 21381687
3-(4-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 4011796
3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 71437858
3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3902239
(E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381534
(E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-phenylprop-2-enenitrile
CID 45119797
(E)-3-(2-hydroxy-3-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381743
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381653

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile (CID 21381699) is (E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile is CN(C)c1oc(/C=C(\C#N)C(=O)c2cccc([N+](=O)[O-])c2)cc1Br.
What is the InChIKey of (E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
The InChIKey is WPBMQMWTNDPSEM-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H12BrN3O4/c1-19(2)16-14(17)8-13(24-16)7-11(9-18)15(21)10-4-3-5-12(6-10)20(22)23/h3-8H,1-2H3/b11-7+.
What are the key properties of (E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
(E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile has a molecular weight of 390.19 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile is sourced from PubChem (CID 21381699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).