(3-prop-2-enyl-1-benzofuran-2-yl)carbamic acid

C12H11NO3 — CID 70452250

IUPAC(3-prop-2-enyl-1-benzofuran-2-yl)carbamic acid
SMILESC=CCc1c(NC(=O)O)oc2ccccc12
InChIInChI=1S/C12H11NO3/c1-2-5-9-8-6-3-4-7-10(8)16-11(9)13-12(14)15/h2-4,6-7,13H,1,5H2,(H,14,15)
InChIKeyVCWNRDSQMBKVCR-UHFFFAOYSA-N
MW217.22 g/mol
LogP3.25
Rot. Bonds3

About (3-prop-2-enyl-1-benzofuran-2-yl)carbamic acid

(3-prop-2-enyl-1-benzofuran-2-yl)carbamic acid (PubChem CID 70452250) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is (3-prop-2-enyl-1-benzofuran-2-yl)carbamic acid.

Molecular Properties

Compound Name(3-prop-2-enyl-1-benzofuran-2-yl)carbamic acid
PubChem CID70452250
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name(3-prop-2-enyl-1-benzofuran-2-yl)carbamic acid
SMILESC=CCc1c(NC(=O)O)oc2ccccc12
InChIInChI=1S/C12H11NO3/c1-2-5-9-8-6-3-4-7-10(8)16-11(9)13-12(14)15/h2-4,6-7,13H,1,5H2,(H,14,15)
InChIKeyVCWNRDSQMBKVCR-UHFFFAOYSA-N
XLogP3.25
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-prop-2-enylchromen-2-one
CID 54710499
2-phenyl-3-prop-2-enyl-1-benzofuran
CID 15441762
2-(2-phenylethyl)-3-prop-2-enyl-1-benzofuran
CID 101375091
4-prop-2-enylchromen-2-one
CID 87576645
4-but-3-enoxy-3-prop-2-enylchromen-2-one
CID 11230601
3-[(E)-2-methyl-3-phenylprop-2-enyl]-2-prop-2-enyl-1-benzofuran
CID 134900679
2-(3,5-difluorophenyl)-3-prop-2-enylchromen-4-one
CID 54442447
4-prop-2-enylxanthen-9-one
CID 19102968
3-[[bis(prop-2-enyl)amino]methyl]-1-benzofuran-2-carbohydrazide
CID 63571784
3-hydroxy-2-methoxy-4-prop-2-enylxanthen-9-one
CID 172638269
4-chloro-3-(3,3-dichloroprop-2-enyl)chromen-2-one
CID 15322911
1-(3-hydroxy-1-benzofuran-2-yl)-3-methylurea
CID 91082728

Frequently Asked Questions

What is the IUPAC name of (3-prop-2-enyl-1-benzofuran-2-yl)carbamic acid?
The IUPAC name of (3-prop-2-enyl-1-benzofuran-2-yl)carbamic acid (CID 70452250) is (3-prop-2-enyl-1-benzofuran-2-yl)carbamic acid.
What is the SMILES notation for (3-prop-2-enyl-1-benzofuran-2-yl)carbamic acid?
The canonical SMILES for (3-prop-2-enyl-1-benzofuran-2-yl)carbamic acid is C=CCc1c(NC(=O)O)oc2ccccc12.
What is the InChIKey of (3-prop-2-enyl-1-benzofuran-2-yl)carbamic acid?
The InChIKey is VCWNRDSQMBKVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-2-5-9-8-6-3-4-7-10(8)16-11(9)13-12(14)15/h2-4,6-7,13H,1,5H2,(H,14,15).
What are the key properties of (3-prop-2-enyl-1-benzofuran-2-yl)carbamic acid?
(3-prop-2-enyl-1-benzofuran-2-yl)carbamic acid has a molecular weight of 217.22 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-prop-2-enyl-1-benzofuran-2-yl)carbamic acid is sourced from PubChem (CID 70452250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).