methyl-[[1-(2-oxoethyl)-2,3-dihydroinden-1-yl]methyl]carbamic acid

C14H17NO3 — CID 90979469

IUPACmethyl-[[1-(2-oxoethyl)-2,3-dihydroinden-1-yl]methyl]carbamic acid
SMILESCN(CC1(CC=O)CCc2ccccc21)C(=O)O
InChIInChI=1S/C14H17NO3/c1-15(13(17)18)10-14(8-9-16)7-6-11-4-2-3-5-12(11)14/h2-5,9H,6-8,10H2,1H3,(H,17,18)
InChIKeyWDNBUGOCLKSNAK-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.07
Rot. Bonds4

About methyl-[[1-(2-oxoethyl)-2,3-dihydroinden-1-yl]methyl]carbamic acid

methyl-[[1-(2-oxoethyl)-2,3-dihydroinden-1-yl]methyl]carbamic acid (PubChem CID 90979469) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is methyl-[[1-(2-oxoethyl)-2,3-dihydroinden-1-yl]methyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[[1-(2-oxoethyl)-2,3-dihydroinden-1-yl]methyl]carbamic acid
PubChem CID90979469
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namemethyl-[[1-(2-oxoethyl)-2,3-dihydroinden-1-yl]methyl]carbamic acid
SMILESCN(CC1(CC=O)CCc2ccccc21)C(=O)O
InChIInChI=1S/C14H17NO3/c1-15(13(17)18)10-14(8-9-16)7-6-11-4-2-3-5-12(11)14/h2-5,9H,6-8,10H2,1H3,(H,17,18)
InChIKeyWDNBUGOCLKSNAK-UHFFFAOYSA-N
XLogP2.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl-[[1-(2-oxoethyl)-2,3-dihydroinden-1-yl]methyl]carbamic acid?
The IUPAC name of methyl-[[1-(2-oxoethyl)-2,3-dihydroinden-1-yl]methyl]carbamic acid (CID 90979469) is methyl-[[1-(2-oxoethyl)-2,3-dihydroinden-1-yl]methyl]carbamic acid.
What is the SMILES notation for methyl-[[1-(2-oxoethyl)-2,3-dihydroinden-1-yl]methyl]carbamic acid?
The canonical SMILES for methyl-[[1-(2-oxoethyl)-2,3-dihydroinden-1-yl]methyl]carbamic acid is CN(CC1(CC=O)CCc2ccccc21)C(=O)O.
What is the InChIKey of methyl-[[1-(2-oxoethyl)-2,3-dihydroinden-1-yl]methyl]carbamic acid?
The InChIKey is WDNBUGOCLKSNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-15(13(17)18)10-14(8-9-16)7-6-11-4-2-3-5-12(11)14/h2-5,9H,6-8,10H2,1H3,(H,17,18).
What are the key properties of methyl-[[1-(2-oxoethyl)-2,3-dihydroinden-1-yl]methyl]carbamic acid?
methyl-[[1-(2-oxoethyl)-2,3-dihydroinden-1-yl]methyl]carbamic acid has a molecular weight of 247.29 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[[1-(2-oxoethyl)-2,3-dihydroinden-1-yl]methyl]carbamic acid is sourced from PubChem (CID 90979469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).