acetonitrile;azane;formyl 3-hydroxypropanoate

C6H12N2O4 — CID 175171537

IUPACacetonitrile;azane;formyl 3-hydroxypropanoate
SMILESCC#N.N.O=COC(=O)CCO
InChIInChI=1S/C4H6O4.C2H3N.H3N/c5-2-1-4(7)8-3-6;1-2-3;/h3,5H,1-2H2;1H3;1H3
InChIKeyIPVZIQVYWRPEAC-UHFFFAOYSA-N
MW176.17 g/mol
LogP-0.24
Rot. Bonds3

About acetonitrile;azane;formyl 3-hydroxypropanoate

acetonitrile;azane;formyl 3-hydroxypropanoate (PubChem CID 175171537) has the molecular formula C6H12N2O4 and a molecular weight of 176.17 g/mol. Its IUPAC name is acetonitrile;azane;formyl 3-hydroxypropanoate.

Molecular Properties

Compound Nameacetonitrile;azane;formyl 3-hydroxypropanoate
PubChem CID175171537
Molecular FormulaC6H12N2O4
Molecular Weight176.17 g/mol
Exact Mass176.08
IUPAC Nameacetonitrile;azane;formyl 3-hydroxypropanoate
SMILESCC#N.N.O=COC(=O)CCO
InChIInChI=1S/C4H6O4.C2H3N.H3N/c5-2-1-4(7)8-3-6;1-2-3;/h3,5H,1-2H2;1H3;1H3
InChIKeyIPVZIQVYWRPEAC-UHFFFAOYSA-N
XLogP-0.24
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

acetonitrile;ethyl 3-hydroxypropanoate
CID 22990060
acetonitrile;azane;3-hydroxypropanoic acid
CID 173223409
diformyl pentanedioate
CID 57199083
diformyl octanedioate
CID 22123750
diformyl dodecanedioate
CID 57224405
azane;6-formyloxy-6-oxohexanoic acid
CID 174509608
1-O-ethyl 4-O-formyl butanedioate
CID 91193992
4-O-chloro 1-O-formyl butanedioate
CID 57452790
formyl docosanoate
CID 87130713
formyl heptanoate
CID 57242473
copper bis(4-formyloxy-4-oxobutanoate)
CID 158955876
acetonitrile;ethane-1,2-diol;ethene
CID 130408546

Frequently Asked Questions

What is the IUPAC name of acetonitrile;azane;formyl 3-hydroxypropanoate?
The IUPAC name of acetonitrile;azane;formyl 3-hydroxypropanoate (CID 175171537) is acetonitrile;azane;formyl 3-hydroxypropanoate.
What is the SMILES notation for acetonitrile;azane;formyl 3-hydroxypropanoate?
The canonical SMILES for acetonitrile;azane;formyl 3-hydroxypropanoate is CC#N.N.O=COC(=O)CCO.
What is the InChIKey of acetonitrile;azane;formyl 3-hydroxypropanoate?
The InChIKey is IPVZIQVYWRPEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4.C2H3N.H3N/c5-2-1-4(7)8-3-6;1-2-3;/h3,5H,1-2H2;1H3;1H3.
What are the key properties of acetonitrile;azane;formyl 3-hydroxypropanoate?
acetonitrile;azane;formyl 3-hydroxypropanoate has a molecular weight of 176.17 g/mol, XLogP of -0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;azane;formyl 3-hydroxypropanoate is sourced from PubChem (CID 175171537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).