acetonitrile;2,2-dimethylpropanal

C7H13NO — CID 87610357

IUPACacetonitrile;2,2-dimethylpropanal
SMILESCC#N.CC(C)(C)C=O
InChIInChI=1S/C5H10O.C2H3N/c1-5(2,3)4-6;1-2-3/h4H,1-3H3;1H3
InChIKeyGTRMWVXXLBFLFO-UHFFFAOYSA-N
MW127.19 g/mol
LogP1.76
Rot. Bonds

About acetonitrile;2,2-dimethylpropanal

acetonitrile;2,2-dimethylpropanal (PubChem CID 87610357) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is acetonitrile;2,2-dimethylpropanal.

Molecular Properties

Compound Nameacetonitrile;2,2-dimethylpropanal
PubChem CID87610357
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Nameacetonitrile;2,2-dimethylpropanal
SMILESCC#N.CC(C)(C)C=O
InChIInChI=1S/C5H10O.C2H3N/c1-5(2,3)4-6;1-2-3/h4H,1-3H3;1H3
InChIKeyGTRMWVXXLBFLFO-UHFFFAOYSA-N
XLogP1.76
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;2,2-dimethylpropanal?
The IUPAC name of acetonitrile;2,2-dimethylpropanal (CID 87610357) is acetonitrile;2,2-dimethylpropanal.
What is the SMILES notation for acetonitrile;2,2-dimethylpropanal?
The canonical SMILES for acetonitrile;2,2-dimethylpropanal is CC#N.CC(C)(C)C=O.
What is the InChIKey of acetonitrile;2,2-dimethylpropanal?
The InChIKey is GTRMWVXXLBFLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O.C2H3N/c1-5(2,3)4-6;1-2-3/h4H,1-3H3;1H3.
What are the key properties of acetonitrile;2,2-dimethylpropanal?
acetonitrile;2,2-dimethylpropanal has a molecular weight of 127.19 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2,2-dimethylpropanal is sourced from PubChem (CID 87610357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).