2-chloro-6-[1-(oxolan-3-ylmethyl)tetrazol-5-yl]aniline

C12H14ClN5O — CID 115547998

IUPAC2-chloro-6-[1-(oxolan-3-ylmethyl)tetrazol-5-yl]aniline
SMILESNc1c(Cl)cccc1-c1nnnn1CC1CCOC1
InChIInChI=1S/C12H14ClN5O/c13-10-3-1-2-9(11(10)14)12-15-16-17-18(12)6-8-4-5-19-7-8/h1-3,8H,4-7,14H2
InChIKeyVHKQGSYBKMHSNX-UHFFFAOYSA-N
MW279.73 g/mol
LogP1.61
Rot. Bonds3

About 2-chloro-6-[1-(oxolan-3-ylmethyl)tetrazol-5-yl]aniline

2-chloro-6-[1-(oxolan-3-ylmethyl)tetrazol-5-yl]aniline (PubChem CID 115547998) has the molecular formula C12H14ClN5O and a molecular weight of 279.73 g/mol. Its IUPAC name is 2-chloro-6-[1-(oxolan-3-ylmethyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-chloro-6-[1-(oxolan-3-ylmethyl)tetrazol-5-yl]aniline
PubChem CID115547998
Molecular FormulaC12H14ClN5O
Molecular Weight279.73 g/mol
Exact Mass279.09
IUPAC Name2-chloro-6-[1-(oxolan-3-ylmethyl)tetrazol-5-yl]aniline
SMILESNc1c(Cl)cccc1-c1nnnn1CC1CCOC1
InChIInChI=1S/C12H14ClN5O/c13-10-3-1-2-9(11(10)14)12-15-16-17-18(12)6-8-4-5-19-7-8/h1-3,8H,4-7,14H2
InChIKeyVHKQGSYBKMHSNX-UHFFFAOYSA-N
XLogP1.61
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[1-(oxolan-3-ylmethyl)tetrazol-5-yl]aniline?
The IUPAC name of 2-chloro-6-[1-(oxolan-3-ylmethyl)tetrazol-5-yl]aniline (CID 115547998) is 2-chloro-6-[1-(oxolan-3-ylmethyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2-chloro-6-[1-(oxolan-3-ylmethyl)tetrazol-5-yl]aniline?
The canonical SMILES for 2-chloro-6-[1-(oxolan-3-ylmethyl)tetrazol-5-yl]aniline is Nc1c(Cl)cccc1-c1nnnn1CC1CCOC1.
What is the InChIKey of 2-chloro-6-[1-(oxolan-3-ylmethyl)tetrazol-5-yl]aniline?
The InChIKey is VHKQGSYBKMHSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O/c13-10-3-1-2-9(11(10)14)12-15-16-17-18(12)6-8-4-5-19-7-8/h1-3,8H,4-7,14H2.
What are the key properties of 2-chloro-6-[1-(oxolan-3-ylmethyl)tetrazol-5-yl]aniline?
2-chloro-6-[1-(oxolan-3-ylmethyl)tetrazol-5-yl]aniline has a molecular weight of 279.73 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[1-(oxolan-3-ylmethyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 115547998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).