(2,2-dimethyl-3H-1-benzofuran-7-yl)-prop-2-enylcarbamic acid

C14H17NO3 — CID 70451992

IUPAC(2,2-dimethyl-3H-1-benzofuran-7-yl)-prop-2-enylcarbamic acid
SMILESC=CCN(C(=O)O)c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C14H17NO3/c1-4-8-15(13(16)17)11-7-5-6-10-9-14(2,3)18-12(10)11/h4-7H,1,8-9H2,2-3H3,(H,16,17)
InChIKeyQBLRPTAHEFRECV-UHFFFAOYSA-N
MW247.29 g/mol
LogP3.07
Rot. Bonds3

About (2,2-dimethyl-3H-1-benzofuran-7-yl)-prop-2-enylcarbamic acid

(2,2-dimethyl-3H-1-benzofuran-7-yl)-prop-2-enylcarbamic acid (PubChem CID 70451992) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (2,2-dimethyl-3H-1-benzofuran-7-yl)-prop-2-enylcarbamic acid.

Molecular Properties

Compound Name(2,2-dimethyl-3H-1-benzofuran-7-yl)-prop-2-enylcarbamic acid
PubChem CID70451992
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(2,2-dimethyl-3H-1-benzofuran-7-yl)-prop-2-enylcarbamic acid
SMILESC=CCN(C(=O)O)c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C14H17NO3/c1-4-8-15(13(16)17)11-7-5-6-10-9-14(2,3)18-12(10)11/h4-7H,1,8-9H2,2-3H3,(H,16,17)
InChIKeyQBLRPTAHEFRECV-UHFFFAOYSA-N
XLogP3.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl)-prop-2-enylcarbamic acid?
The IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl)-prop-2-enylcarbamic acid (CID 70451992) is (2,2-dimethyl-3H-1-benzofuran-7-yl)-prop-2-enylcarbamic acid.
What is the SMILES notation for (2,2-dimethyl-3H-1-benzofuran-7-yl)-prop-2-enylcarbamic acid?
The canonical SMILES for (2,2-dimethyl-3H-1-benzofuran-7-yl)-prop-2-enylcarbamic acid is C=CCN(C(=O)O)c1cccc2c1OC(C)(C)C2.
What is the InChIKey of (2,2-dimethyl-3H-1-benzofuran-7-yl)-prop-2-enylcarbamic acid?
The InChIKey is QBLRPTAHEFRECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-4-8-15(13(16)17)11-7-5-6-10-9-14(2,3)18-12(10)11/h4-7H,1,8-9H2,2-3H3,(H,16,17).
What are the key properties of (2,2-dimethyl-3H-1-benzofuran-7-yl)-prop-2-enylcarbamic acid?
(2,2-dimethyl-3H-1-benzofuran-7-yl)-prop-2-enylcarbamic acid has a molecular weight of 247.29 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3H-1-benzofuran-7-yl)-prop-2-enylcarbamic acid is sourced from PubChem (CID 70451992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).