methyl 4-[(4-bromo-6-cyano-2-ethyl-1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylate

C23H15BrN4O5 — CID 136960645

IUPACmethyl 4-[(4-bromo-6-cyano-2-ethyl-1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylate
SMILESCCN1C(=O)c2cc(C#N)c(/N=N/c3c(O)c(C(=O)OC)cc4ccccc34)c(Br)c2C1=O
InChIInChI=1S/C23H15BrN4O5/c1-3-28-21(30)14-9-12(10-25)18(17(24)16(14)22(28)31)26-27-19-13-7-5-4-6-11(13)8-15(20(19)29)23(32)33-2/h4-9,29H,3H2,1-2H3/b27-26+
InChIKeyPRIAHSMMILBDCN-CYYJNZCTSA-N
MW507.30 g/mol
LogP5.00
Rot. Bonds4

About methyl 4-[(4-bromo-6-cyano-2-ethyl-1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylate

methyl 4-[(4-bromo-6-cyano-2-ethyl-1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylate (PubChem CID 136960645) has the molecular formula C23H15BrN4O5 and a molecular weight of 507.30 g/mol. Its IUPAC name is methyl 4-[(4-bromo-6-cyano-2-ethyl-1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-bromo-6-cyano-2-ethyl-1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylate
PubChem CID136960645
Molecular FormulaC23H15BrN4O5
Molecular Weight507.30 g/mol
Exact Mass506.02
IUPAC Namemethyl 4-[(4-bromo-6-cyano-2-ethyl-1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylate
SMILESCCN1C(=O)c2cc(C#N)c(/N=N/c3c(O)c(C(=O)OC)cc4ccccc34)c(Br)c2C1=O
InChIInChI=1S/C23H15BrN4O5/c1-3-28-21(30)14-9-12(10-25)18(17(24)16(14)22(28)31)26-27-19-13-7-5-4-6-11(13)8-15(20(19)29)23(32)33-2/h4-9,29H,3H2,1-2H3/b27-26+
InChIKeyPRIAHSMMILBDCN-CYYJNZCTSA-N
XLogP5.00
TPSA132.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.30
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

7-bromo-6-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1-propyl-3-pyridinyl)diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile
CID 136960637
4-[(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)diazenyl]phthalic acid
CID 135783962
methyl 3-hydroxy-4-(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)naphthalene-2-carboxylate
CID 10905491
methyl 3-[[3-[[2,3-diethyl-4-[[3-hydroxy-4-[(3-methoxycarbonylphenyl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]benzoate
CID 136854839
dimethyl 1-hydroxynaphthalene-2,3-dicarboxylate
CID 2752722
methyl 3-hydroxy-4-iodonaphthalene-2-carboxylate
CID 139922575
methyl 3-cyano-2-methoxynaphthalene-1-carboxylate
CID 11746770
methyl 4-(2-aminonaphthalen-1-yl)-3-hydroxynaphthalene-2-carboxylate
CID 10427547
methyl 3-cyano-4-fluoronaphthalene-1-carboxylate
CID 11806440
4-[(9,10-dioxoanthracen-1-yl)diazenyl]-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide
CID 136912096
methyl 3-[[2-hydroxy-3-[[4-[[3-hydroxy-4-[(3-methoxycarbonylphenyl)diazenyl]naphthalene-2-carbonyl]amino]-3,5-dimethylphenyl]carbamoyl]naphthalen-1-yl]diazenyl]benzoate
CID 136854836
ethyl 2-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]benzoate
CID 136854397

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-bromo-6-cyano-2-ethyl-1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylate?
The IUPAC name of methyl 4-[(4-bromo-6-cyano-2-ethyl-1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylate (CID 136960645) is methyl 4-[(4-bromo-6-cyano-2-ethyl-1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for methyl 4-[(4-bromo-6-cyano-2-ethyl-1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for methyl 4-[(4-bromo-6-cyano-2-ethyl-1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylate is CCN1C(=O)c2cc(C#N)c(/N=N/c3c(O)c(C(=O)OC)cc4ccccc34)c(Br)c2C1=O.
What is the InChIKey of methyl 4-[(4-bromo-6-cyano-2-ethyl-1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylate?
The InChIKey is PRIAHSMMILBDCN-CYYJNZCTSA-N. The full InChI is InChI=1S/C23H15BrN4O5/c1-3-28-21(30)14-9-12(10-25)18(17(24)16(14)22(28)31)26-27-19-13-7-5-4-6-11(13)8-15(20(19)29)23(32)33-2/h4-9,29H,3H2,1-2H3/b27-26+.
What are the key properties of methyl 4-[(4-bromo-6-cyano-2-ethyl-1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylate?
methyl 4-[(4-bromo-6-cyano-2-ethyl-1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylate has a molecular weight of 507.30 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-bromo-6-cyano-2-ethyl-1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 136960645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).