methyl acetate;nitrous acid

C3H7NO4 — CID 174825102

IUPACmethyl acetate;nitrous acid
SMILESCOC(C)=O.O=NO
InChIInChI=1S/C3H6O2.HNO2/c1-3(4)5-2;2-1-3/h1-2H3;(H,2,3)
InChIKeyGSMJPHFCPRVBDA-UHFFFAOYSA-N
MW121.09 g/mol
LogP0.32
Rot. Bonds

About methyl acetate;nitrous acid

methyl acetate;nitrous acid (PubChem CID 174825102) has the molecular formula C3H7NO4 and a molecular weight of 121.09 g/mol. Its IUPAC name is methyl acetate;nitrous acid.

Molecular Properties

Compound Namemethyl acetate;nitrous acid
PubChem CID174825102
Molecular FormulaC3H7NO4
Molecular Weight121.09 g/mol
Exact Mass121.04
IUPAC Namemethyl acetate;nitrous acid
SMILESCOC(C)=O.O=NO
InChIInChI=1S/C3H6O2.HNO2/c1-3(4)5-2;2-1-3/h1-2H3;(H,2,3)
InChIKeyGSMJPHFCPRVBDA-UHFFFAOYSA-N
XLogP0.32
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.09
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl acetate;ruthenium
CID 160799101
methyl acetate;titanium
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methane;methyl acetate
CID 162094565
argon;methyl acetate
CID 169424774
bismuthane;methyl acetate
CID 174537209
copper;methyl acetate
CID 174340034
methane;methyl acetate
CID 158871569
CID 159985177
CID 159985177
deuteride;methyl acetate;hydrate
CID 160772266
tetrakis(cyclohexane);methyl acetate
CID 159246653
CID 164988510
CID 164988510
methanesulfonic acid;methyl acetate
CID 172690689

Frequently Asked Questions

What is the IUPAC name of methyl acetate;nitrous acid?
The IUPAC name of methyl acetate;nitrous acid (CID 174825102) is methyl acetate;nitrous acid.
What is the SMILES notation for methyl acetate;nitrous acid?
The canonical SMILES for methyl acetate;nitrous acid is COC(C)=O.O=NO.
What is the InChIKey of methyl acetate;nitrous acid?
The InChIKey is GSMJPHFCPRVBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2.HNO2/c1-3(4)5-2;2-1-3/h1-2H3;(H,2,3).
What are the key properties of methyl acetate;nitrous acid?
methyl acetate;nitrous acid has a molecular weight of 121.09 g/mol, XLogP of 0.32, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl acetate;nitrous acid is sourced from PubChem (CID 174825102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).