(E)-3-(2,3-dihydro-1H-inden-2-ylamino)prop-2-enoic acid

C12H13NO2 — CID 107853805

IUPAC(E)-3-(2,3-dihydro-1H-inden-2-ylamino)prop-2-enoic acid
SMILESO=C(O)/C=C/NC1Cc2ccccc2C1
InChIInChI=1S/C12H13NO2/c14-12(15)5-6-13-11-7-9-3-1-2-4-10(9)8-11/h1-6,11,13H,7-8H2,(H,14,15)/b6-5+
InChIKeyCXSWJPCJTOMJJY-AATRIKPKSA-N
MW203.24 g/mol
LogP1.34
Rot. Bonds3

About (E)-3-(2,3-dihydro-1H-inden-2-ylamino)prop-2-enoic acid

(E)-3-(2,3-dihydro-1H-inden-2-ylamino)prop-2-enoic acid (PubChem CID 107853805) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is (E)-3-(2,3-dihydro-1H-inden-2-ylamino)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,3-dihydro-1H-inden-2-ylamino)prop-2-enoic acid
PubChem CID107853805
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name(E)-3-(2,3-dihydro-1H-inden-2-ylamino)prop-2-enoic acid
SMILESO=C(O)/C=C/NC1Cc2ccccc2C1
InChIInChI=1S/C12H13NO2/c14-12(15)5-6-13-11-7-9-3-1-2-4-10(9)8-11/h1-6,11,13H,7-8H2,(H,14,15)/b6-5+
InChIKeyCXSWJPCJTOMJJY-AATRIKPKSA-N
XLogP1.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(2,3-dihydro-1H-inden-2-ylamino)prop-2-enoate
CID 107853787
N-(2,3-dihydro-1H-inden-2-yl)benzamide
CID 2823441
CID 153368411
CID 153368411
N-(2,3-dihydro-1H-inden-2-yl)-4-phenylbenzamide
CID 70291620
3-[3-(2,3-dihydro-1H-inden-2-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 67019548
N-(2,3-dihydro-1H-inden-2-yl)-4-hydroxybenzamide
CID 104694730
3-(2,3-dihydro-1H-inden-2-ylamino)azetidine-1-carboxylic acid
CID 68593361
methyl (E)-3-(2,3-dihydro-1H-inden-1-ylamino)prop-2-enoate
CID 103239478
6-(2,3-dihydro-1H-inden-2-ylamino)pyridine-3-carboxylic acid
CID 114009300
2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutane-1-carboxylic acid
CID 107853788
1-cyclobutyl-3-(2,3-dihydro-1H-inden-2-yl)urea
CID 104694678
3-(2,3-dihydro-1H-inden-2-ylamino)pyridine-2-carboxylic acid
CID 107854716

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dihydro-1H-inden-2-ylamino)prop-2-enoic acid?
The IUPAC name of (E)-3-(2,3-dihydro-1H-inden-2-ylamino)prop-2-enoic acid (CID 107853805) is (E)-3-(2,3-dihydro-1H-inden-2-ylamino)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,3-dihydro-1H-inden-2-ylamino)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2,3-dihydro-1H-inden-2-ylamino)prop-2-enoic acid is O=C(O)/C=C/NC1Cc2ccccc2C1.
What is the InChIKey of (E)-3-(2,3-dihydro-1H-inden-2-ylamino)prop-2-enoic acid?
The InChIKey is CXSWJPCJTOMJJY-AATRIKPKSA-N. The full InChI is InChI=1S/C12H13NO2/c14-12(15)5-6-13-11-7-9-3-1-2-4-10(9)8-11/h1-6,11,13H,7-8H2,(H,14,15)/b6-5+.
What are the key properties of (E)-3-(2,3-dihydro-1H-inden-2-ylamino)prop-2-enoic acid?
(E)-3-(2,3-dihydro-1H-inden-2-ylamino)prop-2-enoic acid has a molecular weight of 203.24 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dihydro-1H-inden-2-ylamino)prop-2-enoic acid is sourced from PubChem (CID 107853805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).