2-cyano-3-(oxan-3-yl)prop-2-enoic acid

C9H11NO3 — CID 77004731

IUPAC2-cyano-3-(oxan-3-yl)prop-2-enoic acid
SMILESN#CC(=CC1CCCOC1)C(=O)O
InChIInChI=1S/C9H11NO3/c10-5-8(9(11)12)4-7-2-1-3-13-6-7/h4,7H,1-3,6H2,(H,11,12)
InChIKeyLUSMIWMCSFYCAZ-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.95
Rot. Bonds2

About 2-cyano-3-(oxan-3-yl)prop-2-enoic acid

2-cyano-3-(oxan-3-yl)prop-2-enoic acid (PubChem CID 77004731) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2-cyano-3-(oxan-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-(oxan-3-yl)prop-2-enoic acid
PubChem CID77004731
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name2-cyano-3-(oxan-3-yl)prop-2-enoic acid
SMILESN#CC(=CC1CCCOC1)C(=O)O
InChIInChI=1S/C9H11NO3/c10-5-8(9(11)12)4-7-2-1-3-13-6-7/h4,7H,1-3,6H2,(H,11,12)
InChIKeyLUSMIWMCSFYCAZ-UHFFFAOYSA-N
XLogP0.95
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Cyano-6-propoxyhex-2-enoic acid
CID 76529775
5-Butoxy-2-cyanopent-2-enoic acid
CID 90747413
2-Cyano-6-ethoxyhex-2-enoic acid
CID 90783918
2-Cyano-4-methyl-4-(oxan-4-yl)pent-2-enoic acid
CID 142596547
7-Butoxy-2-cyanohept-2-enoic acid
CID 154171237
2-Cyano-7-methoxyhept-2-enoic acid
CID 154194581
(E)-2-cyano-4-methyl-4-(oxan-4-yl)pent-2-enoic acid
CID 155074031
2-Cyano-2-(oxan-4-ylidene)acetic acid
CID 21077949
(Z)-2-cyano-3-(oxolan-3-yl)prop-2-enoic acid
CID 62313988
(Z)-2-cyano-3-(oxan-3-yl)prop-2-enoic acid
CID 63736669
CID 76939286
CID 76939286
2-Cyano-3-(tetrahydropyran-4-yl)-acrylic acid
CID 76942639

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(oxan-3-yl)prop-2-enoic acid?
The IUPAC name of 2-cyano-3-(oxan-3-yl)prop-2-enoic acid (CID 77004731) is 2-cyano-3-(oxan-3-yl)prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-(oxan-3-yl)prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-(oxan-3-yl)prop-2-enoic acid is N#CC(=CC1CCCOC1)C(=O)O.
What is the InChIKey of 2-cyano-3-(oxan-3-yl)prop-2-enoic acid?
The InChIKey is LUSMIWMCSFYCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c10-5-8(9(11)12)4-7-2-1-3-13-6-7/h4,7H,1-3,6H2,(H,11,12).
What are the key properties of 2-cyano-3-(oxan-3-yl)prop-2-enoic acid?
2-cyano-3-(oxan-3-yl)prop-2-enoic acid has a molecular weight of 181.19 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(oxan-3-yl)prop-2-enoic acid is sourced from PubChem (CID 77004731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).