3-carboxy-5-[(2-oxidonaphthalen-1-yl)diazenyl]benzoate

C18H10N2O5-2 — CID 135577537

IUPAC3-carboxy-5-[(2-oxidonaphthalen-1-yl)diazenyl]benzoate
SMILESO=C([O-])c1cc(/N=N/c2c([O-])ccc3ccccc23)cc(C(=O)O)c1
InChIInChI=1S/C18H12N2O5/c21-15-6-5-10-3-1-2-4-14(10)16(15)20-19-13-8-11(17(22)23)7-12(9-13)18(24)25/h1-9,21H,(H,22,23)(H,24,25)/p-2/b20-19+
InChIKeyCXQUYNPLPYNRQI-FMQUCBEESA-L
MW334.29 g/mol
LogP2.39
Rot. Bonds4

About 3-carboxy-5-[(2-oxidonaphthalen-1-yl)diazenyl]benzoate

3-carboxy-5-[(2-oxidonaphthalen-1-yl)diazenyl]benzoate (PubChem CID 135577537) has the molecular formula C18H10N2O5-2 and a molecular weight of 334.29 g/mol. Its IUPAC name is 3-carboxy-5-[(2-oxidonaphthalen-1-yl)diazenyl]benzoate.

Molecular Properties

Compound Name3-carboxy-5-[(2-oxidonaphthalen-1-yl)diazenyl]benzoate
PubChem CID135577537
Molecular FormulaC18H10N2O5-2
Molecular Weight334.29 g/mol
Exact Mass334.06
IUPAC Name3-carboxy-5-[(2-oxidonaphthalen-1-yl)diazenyl]benzoate
SMILESO=C([O-])c1cc(/N=N/c2c([O-])ccc3ccccc23)cc(C(=O)O)c1
InChIInChI=1S/C18H12N2O5/c21-15-6-5-10-3-1-2-4-14(10)16(15)20-19-13-8-11(17(22)23)7-12(9-13)18(24)25/h1-9,21H,(H,22,23)(H,24,25)/p-2/b20-19+
InChIKeyCXQUYNPLPYNRQI-FMQUCBEESA-L
XLogP2.39
TPSA125.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(diaminomethylideneazanium);5-[(3,5-dicarboxyphenyl)diazenyl]benzene-1,3-dicarboxylate;dihydrate
CID 139178817
3,5-dicarboxybenzoate
CID 5460728
1-[(3,5-dicarboxyphenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate;didecyl(dimethyl)azanium
CID 161449264
palladium(2+);bis(1-[(2,4,6-tribromophenyl)diazenyl]naphthalen-2-olate)
CID 139088105
copper bis(3-carboxy-1-phenyldiazenylnaphthalen-2-olate)
CID 175731451
disodium;8-hydroxy-2-[[4-[(2-oxidonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate
CID 136714812
barium(2+);5-[(2-hydroxynaphthalen-1-yl)diazenyl]-2-methylbenzenesulfonic acid;2-methyl-5-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate
CID 170841651
CID 170843851
CID 170843851
calcium;disodium;bis(4-carboxy-5-chloro-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate)
CID 135565416
chromium(3+);3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate
CID 170845785
di(phenanthren-3-yl)diazene
CID 10786148
benzene-1,3,5-tricarboxylic acid;naphthalene-1-carboxylic acid
CID 70544806

Frequently Asked Questions

What is the IUPAC name of 3-carboxy-5-[(2-oxidonaphthalen-1-yl)diazenyl]benzoate?
The IUPAC name of 3-carboxy-5-[(2-oxidonaphthalen-1-yl)diazenyl]benzoate (CID 135577537) is 3-carboxy-5-[(2-oxidonaphthalen-1-yl)diazenyl]benzoate.
What is the SMILES notation for 3-carboxy-5-[(2-oxidonaphthalen-1-yl)diazenyl]benzoate?
The canonical SMILES for 3-carboxy-5-[(2-oxidonaphthalen-1-yl)diazenyl]benzoate is O=C([O-])c1cc(/N=N/c2c([O-])ccc3ccccc23)cc(C(=O)O)c1.
What is the InChIKey of 3-carboxy-5-[(2-oxidonaphthalen-1-yl)diazenyl]benzoate?
The InChIKey is CXQUYNPLPYNRQI-FMQUCBEESA-L. The full InChI is InChI=1S/C18H12N2O5/c21-15-6-5-10-3-1-2-4-14(10)16(15)20-19-13-8-11(17(22)23)7-12(9-13)18(24)25/h1-9,21H,(H,22,23)(H,24,25)/p-2/b20-19+.
What are the key properties of 3-carboxy-5-[(2-oxidonaphthalen-1-yl)diazenyl]benzoate?
3-carboxy-5-[(2-oxidonaphthalen-1-yl)diazenyl]benzoate has a molecular weight of 334.29 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-5-[(2-oxidonaphthalen-1-yl)diazenyl]benzoate is sourced from PubChem (CID 135577537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).