9-(3-chloropropoxy)tetrazolo[1,5-a]quinoline-4-carboxamide

C13H12ClN5O2 — CID 69071763

IUPAC9-(3-chloropropoxy)tetrazolo[1,5-a]quinoline-4-carboxamide
SMILESNC(=O)c1cc2cccc(OCCCCl)c2n2nnnc12
InChIInChI=1S/C13H12ClN5O2/c14-5-2-6-21-10-4-1-3-8-7-9(12(15)20)13-16-17-18-19(13)11(8)10/h1,3-4,7H,2,5-6H2,(H2,15,20)
InChIKeyBZXAHXQHFMWOCK-UHFFFAOYSA-N
MW305.73 g/mol
LogP1.38
Rot. Bonds5

About 9-(3-chloropropoxy)tetrazolo[1,5-a]quinoline-4-carboxamide

9-(3-chloropropoxy)tetrazolo[1,5-a]quinoline-4-carboxamide (PubChem CID 69071763) has the molecular formula C13H12ClN5O2 and a molecular weight of 305.73 g/mol. Its IUPAC name is 9-(3-chloropropoxy)tetrazolo[1,5-a]quinoline-4-carboxamide.

Molecular Properties

Compound Name9-(3-chloropropoxy)tetrazolo[1,5-a]quinoline-4-carboxamide
PubChem CID69071763
Molecular FormulaC13H12ClN5O2
Molecular Weight305.73 g/mol
Exact Mass305.07
IUPAC Name9-(3-chloropropoxy)tetrazolo[1,5-a]quinoline-4-carboxamide
SMILESNC(=O)c1cc2cccc(OCCCCl)c2n2nnnc12
InChIInChI=1S/C13H12ClN5O2/c14-5-2-6-21-10-4-1-3-8-7-9(12(15)20)13-16-17-18-19(13)11(8)10/h1,3-4,7H,2,5-6H2,(H2,15,20)
InChIKeyBZXAHXQHFMWOCK-UHFFFAOYSA-N
XLogP1.38
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.73
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(3-chloropropoxy)tetrazolo[1,5-a]quinoline-4-carboxamide?
The IUPAC name of 9-(3-chloropropoxy)tetrazolo[1,5-a]quinoline-4-carboxamide (CID 69071763) is 9-(3-chloropropoxy)tetrazolo[1,5-a]quinoline-4-carboxamide.
What is the SMILES notation for 9-(3-chloropropoxy)tetrazolo[1,5-a]quinoline-4-carboxamide?
The canonical SMILES for 9-(3-chloropropoxy)tetrazolo[1,5-a]quinoline-4-carboxamide is NC(=O)c1cc2cccc(OCCCCl)c2n2nnnc12.
What is the InChIKey of 9-(3-chloropropoxy)tetrazolo[1,5-a]quinoline-4-carboxamide?
The InChIKey is BZXAHXQHFMWOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O2/c14-5-2-6-21-10-4-1-3-8-7-9(12(15)20)13-16-17-18-19(13)11(8)10/h1,3-4,7H,2,5-6H2,(H2,15,20).
What are the key properties of 9-(3-chloropropoxy)tetrazolo[1,5-a]quinoline-4-carboxamide?
9-(3-chloropropoxy)tetrazolo[1,5-a]quinoline-4-carboxamide has a molecular weight of 305.73 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chloropropoxy)tetrazolo[1,5-a]quinoline-4-carboxamide is sourced from PubChem (CID 69071763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).