butane;methyl 2-nitrosoacetate

C7H15NO3 — CID 142212334

IUPACbutane;methyl 2-nitrosoacetate
SMILESCCCC.COC(=O)CN=O
InChIInChI=1S/C4H10.C3H5NO3/c1-3-4-2;1-7-3(5)2-4-6/h3-4H2,1-2H3;2H2,1H3
InChIKeyHSBIWJDCKRSZSQ-UHFFFAOYSA-N
MW161.20 g/mol
LogP1.73
Rot. Bonds3

About butane;methyl 2-nitrosoacetate

butane;methyl 2-nitrosoacetate (PubChem CID 142212334) has the molecular formula C7H15NO3 and a molecular weight of 161.20 g/mol. Its IUPAC name is butane;methyl 2-nitrosoacetate.

Molecular Properties

Compound Namebutane;methyl 2-nitrosoacetate
PubChem CID142212334
Molecular FormulaC7H15NO3
Molecular Weight161.20 g/mol
Exact Mass161.11
IUPAC Namebutane;methyl 2-nitrosoacetate
SMILESCCCC.COC(=O)CN=O
InChIInChI=1S/C4H10.C3H5NO3/c1-3-4-2;1-7-3(5)2-4-6/h3-4H2,1-2H3;2H2,1H3
InChIKeyHSBIWJDCKRSZSQ-UHFFFAOYSA-N
XLogP1.73
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of butane;methyl 2-nitrosoacetate?
The IUPAC name of butane;methyl 2-nitrosoacetate (CID 142212334) is butane;methyl 2-nitrosoacetate.
What is the SMILES notation for butane;methyl 2-nitrosoacetate?
The canonical SMILES for butane;methyl 2-nitrosoacetate is CCCC.COC(=O)CN=O.
What is the InChIKey of butane;methyl 2-nitrosoacetate?
The InChIKey is HSBIWJDCKRSZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10.C3H5NO3/c1-3-4-2;1-7-3(5)2-4-6/h3-4H2,1-2H3;2H2,1H3.
What are the key properties of butane;methyl 2-nitrosoacetate?
butane;methyl 2-nitrosoacetate has a molecular weight of 161.20 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;methyl 2-nitrosoacetate is sourced from PubChem (CID 142212334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).