butane;2-cyanopropanoic acid

C8H15NO2 — CID 87498788

IUPACbutane;2-cyanopropanoic acid
SMILESCC(C#N)C(=O)O.CCCC
InChIInChI=1S/C4H5NO2.C4H10/c1-3(2-5)4(6)7;1-3-4-2/h3H,1H3,(H,6,7);3-4H2,1-2H3
InChIKeyPXHSJYBUKRNBMX-UHFFFAOYSA-N
MW157.21 g/mol
LogP2.04
Rot. Bonds2

About butane;2-cyanopropanoic acid

butane;2-cyanopropanoic acid (PubChem CID 87498788) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is butane;2-cyanopropanoic acid.

Molecular Properties

Compound Namebutane;2-cyanopropanoic acid
PubChem CID87498788
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Namebutane;2-cyanopropanoic acid
SMILESCC(C#N)C(=O)O.CCCC
InChIInChI=1S/C4H5NO2.C4H10/c1-3(2-5)4(6)7;1-3-4-2/h3H,1H3,(H,6,7);3-4H2,1-2H3
InChIKeyPXHSJYBUKRNBMX-UHFFFAOYSA-N
XLogP2.04
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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4-cyano-2-methylheptanoic acid
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2-cyanononadecanoic acid
CID 87316687
(2R)-2-(1-cyanopropoxy)propanoic acid
CID 104875341
2-cyano-N-[(1S)-1-cyanopropyl]propanamide
CID 131154745
2-cyanoheptadecanoic acid
CID 87316675
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CID 115767204
2-cyano-2-(ethylamino)acetic acid
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Frequently Asked Questions

What is the IUPAC name of butane;2-cyanopropanoic acid?
The IUPAC name of butane;2-cyanopropanoic acid (CID 87498788) is butane;2-cyanopropanoic acid.
What is the SMILES notation for butane;2-cyanopropanoic acid?
The canonical SMILES for butane;2-cyanopropanoic acid is CC(C#N)C(=O)O.CCCC.
What is the InChIKey of butane;2-cyanopropanoic acid?
The InChIKey is PXHSJYBUKRNBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO2.C4H10/c1-3(2-5)4(6)7;1-3-4-2/h3H,1H3,(H,6,7);3-4H2,1-2H3.
What are the key properties of butane;2-cyanopropanoic acid?
butane;2-cyanopropanoic acid has a molecular weight of 157.21 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2-cyanopropanoic acid is sourced from PubChem (CID 87498788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).