carbonic acid;prop-2-enenitrile;styrene

C12H13NO3 — CID 69021114

IUPACcarbonic acid;prop-2-enenitrile;styrene
SMILESC=CC#N.C=Cc1ccccc1.O=C(O)O
InChIInChI=1S/C8H8.C3H3N.CH2O3/c1-2-8-6-4-3-5-7-8;1-2-3-4;2-1(3)4/h2-7H,1H2;2H,1H2;(H2,2,3,4)
InChIKeySFRHHBXDQDTWDD-UHFFFAOYSA-N
MW219.24 g/mol
LogP3.25
Rot. Bonds1

About carbonic acid;prop-2-enenitrile;styrene

carbonic acid;prop-2-enenitrile;styrene (PubChem CID 69021114) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is carbonic acid;prop-2-enenitrile;styrene.

Molecular Properties

Compound Namecarbonic acid;prop-2-enenitrile;styrene
PubChem CID69021114
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namecarbonic acid;prop-2-enenitrile;styrene
SMILESC=CC#N.C=Cc1ccccc1.O=C(O)O
InChIInChI=1S/C8H8.C3H3N.CH2O3/c1-2-8-6-4-3-5-7-8;1-2-3-4;2-1(3)4/h2-7H,1H2;2H,1H2;(H2,2,3,4)
InChIKeySFRHHBXDQDTWDD-UHFFFAOYSA-N
XLogP3.25
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;prop-2-enenitrile;styrene?
The IUPAC name of carbonic acid;prop-2-enenitrile;styrene (CID 69021114) is carbonic acid;prop-2-enenitrile;styrene.
What is the SMILES notation for carbonic acid;prop-2-enenitrile;styrene?
The canonical SMILES for carbonic acid;prop-2-enenitrile;styrene is C=CC#N.C=Cc1ccccc1.O=C(O)O.
What is the InChIKey of carbonic acid;prop-2-enenitrile;styrene?
The InChIKey is SFRHHBXDQDTWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C3H3N.CH2O3/c1-2-8-6-4-3-5-7-8;1-2-3-4;2-1(3)4/h2-7H,1H2;2H,1H2;(H2,2,3,4).
What are the key properties of carbonic acid;prop-2-enenitrile;styrene?
carbonic acid;prop-2-enenitrile;styrene has a molecular weight of 219.24 g/mol, XLogP of 3.25, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;prop-2-enenitrile;styrene is sourced from PubChem (CID 69021114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).