CID 59943442

C16H17N3O2+ — CID 59943442

IUPAC—
SMILES[H]/[N+]=N/c1ccc(N(C)C)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C16H17N3O2/c1-19(2)13-8-9-15(18-17)14(10-13)16(20)21-11-12-6-4-3-5-7-12/h3-10,17H,11H2,1-2H3/q+1
InChIKeyNOEGFENOOTXBSQ-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.74
Rot. Bonds5

About CID 59943442

CID 59943442 (PubChem CID 59943442) has the molecular formula C16H17N3O2+ and a molecular weight of 283.33 g/mol.

Molecular Properties

Compound NameCID 59943442
PubChem CID59943442
Molecular FormulaC16H17N3O2+
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name—
SMILES[H]/[N+]=N/c1ccc(N(C)C)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C16H17N3O2/c1-19(2)13-8-9-15(18-17)14(10-13)16(20)21-11-12-6-4-3-5-7-12/h3-10,17H,11H2,1-2H3/q+1
InChIKeyNOEGFENOOTXBSQ-UHFFFAOYSA-N
XLogP1.74
TPSA65.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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benzyl 2,4-dimethylbenzoate;dihydrochloride
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CID 23134371
ethyl 2-[(2,5-dichlorophenyl)diazenyl]-5-(dimethylamino)benzoate
CID 91723981
benzyl 2-cyano-5-methylbenzoate
CID 172648962
benzyl 3,5-dimethylbenzoate
CID 54359872
tribenzyl 5-aminobenzene-1,2,3-tricarboxylate
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benzyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate
CID 10661363

Frequently Asked Questions

What is the IUPAC name of CID 59943442?
The IUPAC name of CID 59943442 (CID 59943442) is not available.
What is the SMILES notation for CID 59943442?
The canonical SMILES for CID 59943442 is [H]/[N+]=N/c1ccc(N(C)C)cc1C(=O)OCc1ccccc1.
What is the InChIKey of CID 59943442?
The InChIKey is NOEGFENOOTXBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-19(2)13-8-9-15(18-17)14(10-13)16(20)21-11-12-6-4-3-5-7-12/h3-10,17H,11H2,1-2H3/q+1.
What are the key properties of CID 59943442?
CID 59943442 has a molecular weight of 283.33 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59943442 is sourced from PubChem (CID 59943442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).