4-(4-bromo-2,5-dimethoxyphenyl)-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile

C16H9BrN2O4 — CID 139088018

IUPAC4-(4-bromo-2,5-dimethoxyphenyl)-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile
SMILESCOc1cc(C2=CC(=O)C(C#N)=C(C#N)C2=O)c(OC)cc1Br
InChIInChI=1S/C16H9BrN2O4/c1-22-14-5-12(17)15(23-2)4-8(14)9-3-13(20)10(6-18)11(7-19)16(9)21/h3-5H,1-2H3
InChIKeyJNOYQALAXKRFQB-UHFFFAOYSA-N
MW373.16 g/mol
LogP2.35
Rot. Bonds3

About 4-(4-bromo-2,5-dimethoxyphenyl)-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile

4-(4-bromo-2,5-dimethoxyphenyl)-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile (PubChem CID 139088018) has the molecular formula C16H9BrN2O4 and a molecular weight of 373.16 g/mol. Its IUPAC name is 4-(4-bromo-2,5-dimethoxyphenyl)-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(4-bromo-2,5-dimethoxyphenyl)-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile
PubChem CID139088018
Molecular FormulaC16H9BrN2O4
Molecular Weight373.16 g/mol
Exact Mass371.97
IUPAC Name4-(4-bromo-2,5-dimethoxyphenyl)-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile
SMILESCOc1cc(C2=CC(=O)C(C#N)=C(C#N)C2=O)c(OC)cc1Br
InChIInChI=1S/C16H9BrN2O4/c1-22-14-5-12(17)15(23-2)4-8(14)9-3-13(20)10(6-18)11(7-19)16(9)21/h3-5H,1-2H3
InChIKeyJNOYQALAXKRFQB-UHFFFAOYSA-N
XLogP2.35
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.16
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-(4-bromo-2,5-dimethoxyphenyl)cyclohexa-2,5-diene-1,4-dione
CID 139087770
2,5-dibromo-4,7-dimethoxycyclohepta-2,4,6-trien-1-one
CID 14266950
1,4-dibromo-2-chloro-5-methoxybenzene
CID 50997851
3-(2,4-dibromo-5-methoxyphenyl)pyrrole-2,5-dione
CID 106695181
2-(5-bromo-2-cyano-4-methoxyphenyl)acetic acid
CID 131321386
2-(4-bromo-5-cyano-2-methoxyphenyl)acetic acid
CID 131321390
4-bromo-5-cyano-2-methoxybenzenesulfonyl chloride
CID 118845593
1-bromo-5-ethyl-2,4-dimethoxybenzene
CID 58764118
4,7,11,15,19,23,27,31,35,39,43,45,47,49,51,53,55,57,59,61,63,66-docosamethoxydodecacyclo[40.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37.238,41]hexahexaconta-1(44),2,4,6(64),7,9(63),10(62),11,13(61),14(60),15,17(59),18(58),19,21(57),22(56),23,25(55),26,28,30,32,34,36,38,40,42,45,47,49,51,53,65-tritriacontaene
CID 177477117
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
CID 79415836
5-bromo-4-methoxy-2-(trifluoromethyl)benzonitrile
CID 117449217
4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-ethoxybenzonitrile
CID 18143067

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2,5-dimethoxyphenyl)-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile?
The IUPAC name of 4-(4-bromo-2,5-dimethoxyphenyl)-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile (CID 139088018) is 4-(4-bromo-2,5-dimethoxyphenyl)-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(4-bromo-2,5-dimethoxyphenyl)-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile?
The canonical SMILES for 4-(4-bromo-2,5-dimethoxyphenyl)-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile is COc1cc(C2=CC(=O)C(C#N)=C(C#N)C2=O)c(OC)cc1Br.
What is the InChIKey of 4-(4-bromo-2,5-dimethoxyphenyl)-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile?
The InChIKey is JNOYQALAXKRFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrN2O4/c1-22-14-5-12(17)15(23-2)4-8(14)9-3-13(20)10(6-18)11(7-19)16(9)21/h3-5H,1-2H3.
What are the key properties of 4-(4-bromo-2,5-dimethoxyphenyl)-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile?
4-(4-bromo-2,5-dimethoxyphenyl)-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile has a molecular weight of 373.16 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2,5-dimethoxyphenyl)-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile is sourced from PubChem (CID 139088018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).