3-(2H-chromen-2-yl)-2-cyanoprop-2-enoic acid

C13H9NO3 — CID 151036232

IUPAC3-(2H-chromen-2-yl)-2-cyanoprop-2-enoic acid
SMILESN#CC(=CC1C=Cc2ccccc2O1)C(=O)O
InChIInChI=1S/C13H9NO3/c14-8-10(13(15)16)7-11-6-5-9-3-1-2-4-12(9)17-11/h1-7,11H,(H,15,16)
InChIKeyMBCVOPWDNODBJV-UHFFFAOYSA-N
MW227.22 g/mol
LogP2.00
Rot. Bonds2

About 3-(2H-chromen-2-yl)-2-cyanoprop-2-enoic acid

3-(2H-chromen-2-yl)-2-cyanoprop-2-enoic acid (PubChem CID 151036232) has the molecular formula C13H9NO3 and a molecular weight of 227.22 g/mol. Its IUPAC name is 3-(2H-chromen-2-yl)-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name3-(2H-chromen-2-yl)-2-cyanoprop-2-enoic acid
PubChem CID151036232
Molecular FormulaC13H9NO3
Molecular Weight227.22 g/mol
Exact Mass227.06
IUPAC Name3-(2H-chromen-2-yl)-2-cyanoprop-2-enoic acid
SMILESN#CC(=CC1C=Cc2ccccc2O1)C(=O)O
InChIInChI=1S/C13H9NO3/c14-8-10(13(15)16)7-11-6-5-9-3-1-2-4-12(9)17-11/h1-7,11H,(H,15,16)
InChIKeyMBCVOPWDNODBJV-UHFFFAOYSA-N
XLogP2.00
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 52.00
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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Frequently Asked Questions

What is the IUPAC name of 3-(2H-chromen-2-yl)-2-cyanoprop-2-enoic acid?
The IUPAC name of 3-(2H-chromen-2-yl)-2-cyanoprop-2-enoic acid (CID 151036232) is 3-(2H-chromen-2-yl)-2-cyanoprop-2-enoic acid.
What is the SMILES notation for 3-(2H-chromen-2-yl)-2-cyanoprop-2-enoic acid?
The canonical SMILES for 3-(2H-chromen-2-yl)-2-cyanoprop-2-enoic acid is N#CC(=CC1C=Cc2ccccc2O1)C(=O)O.
What is the InChIKey of 3-(2H-chromen-2-yl)-2-cyanoprop-2-enoic acid?
The InChIKey is MBCVOPWDNODBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3/c14-8-10(13(15)16)7-11-6-5-9-3-1-2-4-12(9)17-11/h1-7,11H,(H,15,16).
What are the key properties of 3-(2H-chromen-2-yl)-2-cyanoprop-2-enoic acid?
3-(2H-chromen-2-yl)-2-cyanoprop-2-enoic acid has a molecular weight of 227.22 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-chromen-2-yl)-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 151036232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).