(E)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide

C16H9BrFN3O4 — CID 6278764

IUPAC(E)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
SMILESN#C/C(=C\c1cc(Br)c(O)c([N+](=O)[O-])c1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C16H9BrFN3O4/c17-13-6-9(7-14(15(13)22)21(24)25)5-10(8-19)16(23)20-12-3-1-11(18)2-4-12/h1-7,22H,(H,20,23)/b10-5+
InChIKeyYWLVHWDRTQXRAT-BJMVGYQFSA-N
MW406.17 g/mol
LogP3.75
Rot. Bonds4

About (E)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide

(E)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 6278764) has the molecular formula C16H9BrFN3O4 and a molecular weight of 406.17 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
PubChem CID6278764
Molecular FormulaC16H9BrFN3O4
Molecular Weight406.17 g/mol
Exact Mass404.98
IUPAC Name(E)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
SMILESN#C/C(=C\c1cc(Br)c(O)c([N+](=O)[O-])c1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C16H9BrFN3O4/c17-13-6-9(7-14(15(13)22)21(24)25)5-10(8-19)16(23)20-12-3-1-11(18)2-4-12/h1-7,22H,(H,20,23)/b10-5+
InChIKeyYWLVHWDRTQXRAT-BJMVGYQFSA-N
XLogP3.75
TPSA116.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.17
LogP ≤ 53.75
H-Bond Donors ≤ 52
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

(Z)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 94843173
3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 3545065
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2594962
3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 3525537
2-cyano-3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3134707
N-(4-bromophenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 5012981
3-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 4095705
(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 20834842
N-(4-chlorophenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 2865625
(E)-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 126097210
(E)-2-cyano-3-(2,4-dimethoxy-5-nitrophenyl)-N-(4-fluorophenyl)prop-2-enamide
CID 1351073
(Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126382280

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide (CID 6278764) is (E)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide is N#C/C(=C\c1cc(Br)c(O)c([N+](=O)[O-])c1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (E)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The InChIKey is YWLVHWDRTQXRAT-BJMVGYQFSA-N. The full InChI is InChI=1S/C16H9BrFN3O4/c17-13-6-9(7-14(15(13)22)21(24)25)5-10(8-19)16(23)20-12-3-1-11(18)2-4-12/h1-7,22H,(H,20,23)/b10-5+.
What are the key properties of (E)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
(E)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 406.17 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 6278764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).