methyl acetate;2H-tetrazole

C4H8N4O2 — CID 174965255

IUPACmethyl acetate;2H-tetrazole
SMILESCOC(C)=O.c1nn[nH]n1
InChIInChI=1S/C3H6O2.CH2N4/c1-3(4)5-2;1-2-4-5-3-1/h1-2H3;1H,(H,2,3,4,5)
InChIKeyQPGKEBDCJGAUGP-UHFFFAOYSA-N
MW144.13 g/mol
LogP-0.62
Rot. Bonds

About methyl acetate;2H-tetrazole

methyl acetate;2H-tetrazole (PubChem CID 174965255) has the molecular formula C4H8N4O2 and a molecular weight of 144.13 g/mol. Its IUPAC name is methyl acetate;2H-tetrazole.

Molecular Properties

Compound Namemethyl acetate;2H-tetrazole
PubChem CID174965255
Molecular FormulaC4H8N4O2
Molecular Weight144.13 g/mol
Exact Mass144.06
IUPAC Namemethyl acetate;2H-tetrazole
SMILESCOC(C)=O.c1nn[nH]n1
InChIInChI=1S/C3H6O2.CH2N4/c1-3(4)5-2;1-2-4-5-3-1/h1-2H3;1H,(H,2,3,4,5)
InChIKeyQPGKEBDCJGAUGP-UHFFFAOYSA-N
XLogP-0.62
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 172841024
CID 172841024
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CID 67051925
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Frequently Asked Questions

What is the IUPAC name of methyl acetate;2H-tetrazole?
The IUPAC name of methyl acetate;2H-tetrazole (CID 174965255) is methyl acetate;2H-tetrazole.
What is the SMILES notation for methyl acetate;2H-tetrazole?
The canonical SMILES for methyl acetate;2H-tetrazole is COC(C)=O.c1nn[nH]n1.
What is the InChIKey of methyl acetate;2H-tetrazole?
The InChIKey is QPGKEBDCJGAUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2.CH2N4/c1-3(4)5-2;1-2-4-5-3-1/h1-2H3;1H,(H,2,3,4,5).
What are the key properties of methyl acetate;2H-tetrazole?
methyl acetate;2H-tetrazole has a molecular weight of 144.13 g/mol, XLogP of -0.62, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl acetate;2H-tetrazole is sourced from PubChem (CID 174965255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).