(1-butyltetrazol-5-yl)methyl 2-chloroquinoline-6-carboxylate

C16H16ClN5O2 — CID 55999037

IUPAC(1-butyltetrazol-5-yl)methyl 2-chloroquinoline-6-carboxylate
SMILESCCCCn1nnnc1COC(=O)c1ccc2nc(Cl)ccc2c1
InChIInChI=1S/C16H16ClN5O2/c1-2-3-8-22-15(19-20-21-22)10-24-16(23)12-4-6-13-11(9-12)5-7-14(17)18-13/h4-7,9H,2-3,8,10H2,1H3
InChIKeyWEAXZZPOATVNAF-UHFFFAOYSA-N
MW345.79 g/mol
LogP3.03
Rot. Bonds6

About (1-butyltetrazol-5-yl)methyl 2-chloroquinoline-6-carboxylate

(1-butyltetrazol-5-yl)methyl 2-chloroquinoline-6-carboxylate (PubChem CID 55999037) has the molecular formula C16H16ClN5O2 and a molecular weight of 345.79 g/mol. Its IUPAC name is (1-butyltetrazol-5-yl)methyl 2-chloroquinoline-6-carboxylate.

Molecular Properties

Compound Name(1-butyltetrazol-5-yl)methyl 2-chloroquinoline-6-carboxylate
PubChem CID55999037
Molecular FormulaC16H16ClN5O2
Molecular Weight345.79 g/mol
Exact Mass345.10
IUPAC Name(1-butyltetrazol-5-yl)methyl 2-chloroquinoline-6-carboxylate
SMILESCCCCn1nnnc1COC(=O)c1ccc2nc(Cl)ccc2c1
InChIInChI=1S/C16H16ClN5O2/c1-2-3-8-22-15(19-20-21-22)10-24-16(23)12-4-6-13-11(9-12)5-7-14(17)18-13/h4-7,9H,2-3,8,10H2,1H3
InChIKeyWEAXZZPOATVNAF-UHFFFAOYSA-N
XLogP3.03
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-butyltetrazol-5-yl)methyl 2-chloroquinoline-6-carboxylate?
The IUPAC name of (1-butyltetrazol-5-yl)methyl 2-chloroquinoline-6-carboxylate (CID 55999037) is (1-butyltetrazol-5-yl)methyl 2-chloroquinoline-6-carboxylate.
What is the SMILES notation for (1-butyltetrazol-5-yl)methyl 2-chloroquinoline-6-carboxylate?
The canonical SMILES for (1-butyltetrazol-5-yl)methyl 2-chloroquinoline-6-carboxylate is CCCCn1nnnc1COC(=O)c1ccc2nc(Cl)ccc2c1.
What is the InChIKey of (1-butyltetrazol-5-yl)methyl 2-chloroquinoline-6-carboxylate?
The InChIKey is WEAXZZPOATVNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O2/c1-2-3-8-22-15(19-20-21-22)10-24-16(23)12-4-6-13-11(9-12)5-7-14(17)18-13/h4-7,9H,2-3,8,10H2,1H3.
What are the key properties of (1-butyltetrazol-5-yl)methyl 2-chloroquinoline-6-carboxylate?
(1-butyltetrazol-5-yl)methyl 2-chloroquinoline-6-carboxylate has a molecular weight of 345.79 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyltetrazol-5-yl)methyl 2-chloroquinoline-6-carboxylate is sourced from PubChem (CID 55999037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).