(1-phenyltetrazol-5-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C13H12Cl2N4O2 — CID 8934004

IUPAC(1-phenyltetrazol-5-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@]1(C(=O)OCc2nnnn2-c2ccccc2)CC1(Cl)Cl
InChIInChI=1S/C13H12Cl2N4O2/c1-12(8-13(12,14)15)11(20)21-7-10-16-17-18-19(10)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3/t12-/m1/s1
InChIKeyYIKJMGCJSMKVPU-GFCCVEGCSA-N
MW327.17 g/mol
LogP2.29
Rot. Bonds4

About (1-phenyltetrazol-5-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

(1-phenyltetrazol-5-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 8934004) has the molecular formula C13H12Cl2N4O2 and a molecular weight of 327.17 g/mol. Its IUPAC name is (1-phenyltetrazol-5-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(1-phenyltetrazol-5-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID8934004
Molecular FormulaC13H12Cl2N4O2
Molecular Weight327.17 g/mol
Exact Mass326.03
IUPAC Name(1-phenyltetrazol-5-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@]1(C(=O)OCc2nnnn2-c2ccccc2)CC1(Cl)Cl
InChIInChI=1S/C13H12Cl2N4O2/c1-12(8-13(12,14)15)11(20)21-7-10-16-17-18-19(10)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3/t12-/m1/s1
InChIKeyYIKJMGCJSMKVPU-GFCCVEGCSA-N
XLogP2.29
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1-phenyltetrazol-5-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of (1-phenyltetrazol-5-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 8934004) is (1-phenyltetrazol-5-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for (1-phenyltetrazol-5-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for (1-phenyltetrazol-5-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is C[C@]1(C(=O)OCc2nnnn2-c2ccccc2)CC1(Cl)Cl.
What is the InChIKey of (1-phenyltetrazol-5-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is YIKJMGCJSMKVPU-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H12Cl2N4O2/c1-12(8-13(12,14)15)11(20)21-7-10-16-17-18-19(10)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3/t12-/m1/s1.
What are the key properties of (1-phenyltetrazol-5-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
(1-phenyltetrazol-5-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 327.17 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyltetrazol-5-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 8934004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).