[4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-bromo-6-methoxyphenyl] 4-nitrobenzenesulfonate

C17H12BrN3O7S — CID 2885625

IUPAC[4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-bromo-6-methoxyphenyl] 4-nitrobenzenesulfonate
SMILESCOc1cc(C=C(C#N)C(N)=O)cc(Br)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12BrN3O7S/c1-27-15-8-10(6-11(9-19)17(20)22)7-14(18)16(15)28-29(25,26)13-4-2-12(3-5-13)21(23)24/h2-8H,1H3,(H2,20,22)
InChIKeyLACKSQICQUNXPJ-UHFFFAOYSA-N
MW482.27 g/mol
LogP2.53
Rot. Bonds7

About [4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-bromo-6-methoxyphenyl] 4-nitrobenzenesulfonate

[4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-bromo-6-methoxyphenyl] 4-nitrobenzenesulfonate (PubChem CID 2885625) has the molecular formula C17H12BrN3O7S and a molecular weight of 482.27 g/mol. Its IUPAC name is [4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-bromo-6-methoxyphenyl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-bromo-6-methoxyphenyl] 4-nitrobenzenesulfonate
PubChem CID2885625
Molecular FormulaC17H12BrN3O7S
Molecular Weight482.27 g/mol
Exact Mass480.96
IUPAC Name[4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-bromo-6-methoxyphenyl] 4-nitrobenzenesulfonate
SMILESCOc1cc(C=C(C#N)C(N)=O)cc(Br)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12BrN3O7S/c1-27-15-8-10(6-11(9-19)17(20)22)7-14(18)16(15)28-29(25,26)13-4-2-12(3-5-13)21(23)24/h2-8H,1H3,(H2,20,22)
InChIKeyLACKSQICQUNXPJ-UHFFFAOYSA-N
XLogP2.53
TPSA162.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.27
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-bromo-4-[2-cyano-2-(4-nitrophenyl)ethenyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 3695029
[2-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 3700421
[2-bromo-4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126078826
[2-bromo-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126069798
(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 20834842
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
CID 736695
(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126223192
dimethyl 2-[[4-(benzenesulfonyloxy)-3-bromo-5-methoxyphenyl]methylidene]propanedioate
CID 126075940
[4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126069281
[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126081327
3-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 3624457
[4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate
CID 3764080

Frequently Asked Questions

What is the IUPAC name of [4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-bromo-6-methoxyphenyl] 4-nitrobenzenesulfonate?
The IUPAC name of [4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-bromo-6-methoxyphenyl] 4-nitrobenzenesulfonate (CID 2885625) is [4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-bromo-6-methoxyphenyl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-bromo-6-methoxyphenyl] 4-nitrobenzenesulfonate?
The canonical SMILES for [4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-bromo-6-methoxyphenyl] 4-nitrobenzenesulfonate is COc1cc(C=C(C#N)C(N)=O)cc(Br)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-bromo-6-methoxyphenyl] 4-nitrobenzenesulfonate?
The InChIKey is LACKSQICQUNXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O7S/c1-27-15-8-10(6-11(9-19)17(20)22)7-14(18)16(15)28-29(25,26)13-4-2-12(3-5-13)21(23)24/h2-8H,1H3,(H2,20,22).
What are the key properties of [4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-bromo-6-methoxyphenyl] 4-nitrobenzenesulfonate?
[4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-bromo-6-methoxyphenyl] 4-nitrobenzenesulfonate has a molecular weight of 482.27 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-bromo-6-methoxyphenyl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 2885625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).