ethyl 5-amino-6-iodo-2,3-dihydro-1H-indene-2-carboxylate

C12H14INO2 — CID 156536085

IUPACethyl 5-amino-6-iodo-2,3-dihydro-1H-indene-2-carboxylate
SMILESCCOC(=O)C1Cc2cc(N)c(I)cc2C1
InChIInChI=1S/C12H14INO2/c1-2-16-12(15)9-3-7-5-10(13)11(14)6-8(7)4-9/h5-6,9H,2-4,14H2,1H3
InChIKeyHBVCCHPWUBXANO-UHFFFAOYSA-N
MW331.15 g/mol
LogP2.15
Rot. Bonds2

About ethyl 5-amino-6-iodo-2,3-dihydro-1H-indene-2-carboxylate

ethyl 5-amino-6-iodo-2,3-dihydro-1H-indene-2-carboxylate (PubChem CID 156536085) has the molecular formula C12H14INO2 and a molecular weight of 331.15 g/mol. Its IUPAC name is ethyl 5-amino-6-iodo-2,3-dihydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-6-iodo-2,3-dihydro-1H-indene-2-carboxylate
PubChem CID156536085
Molecular FormulaC12H14INO2
Molecular Weight331.15 g/mol
Exact Mass331.01
IUPAC Nameethyl 5-amino-6-iodo-2,3-dihydro-1H-indene-2-carboxylate
SMILESCCOC(=O)C1Cc2cc(N)c(I)cc2C1
InChIInChI=1S/C12H14INO2/c1-2-16-12(15)9-3-7-5-10(13)11(14)6-8(7)4-9/h5-6,9H,2-4,14H2,1H3
InChIKeyHBVCCHPWUBXANO-UHFFFAOYSA-N
XLogP2.15
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.15
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-2,3-dihydro-1H-indene-2-carboxylate
CID 131277883
lithium;ethyl 3,4-dimethylcyclopent-3-ene-1-carboxylate;chloride
CID 139342927
ethyl (2R)-5-formyl-2,3-dihydro-1H-indene-2-carboxylate
CID 129386835
ethyl 6-amino-5-[(E)-2-cyclopropylprop-1-enyl]-4-methyl-2,3-dihydro-1H-indene-2-carboxylate
CID 156548740
ethyl (2R)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 129389823
ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 53408410
ethyl (3S)-6,8-dichloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 86334082
ethyl 6-chloro-8-methyl-3,4-dihydro-2H-chromene-3-carboxylate
CID 170902591
ethyl (3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carboxylate
CID 86334083
ethyl 2-oxo-4,5-dihydro-3H-1-benzoxepine-4-carboxylate
CID 69129023
ethyl (3R)-6-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 99866901
ethyl 8-methyl-3,4-dihydro-2H-chromene-3-carboxylate
CID 170903881

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-6-iodo-2,3-dihydro-1H-indene-2-carboxylate?
The IUPAC name of ethyl 5-amino-6-iodo-2,3-dihydro-1H-indene-2-carboxylate (CID 156536085) is ethyl 5-amino-6-iodo-2,3-dihydro-1H-indene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-6-iodo-2,3-dihydro-1H-indene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-6-iodo-2,3-dihydro-1H-indene-2-carboxylate is CCOC(=O)C1Cc2cc(N)c(I)cc2C1.
What is the InChIKey of ethyl 5-amino-6-iodo-2,3-dihydro-1H-indene-2-carboxylate?
The InChIKey is HBVCCHPWUBXANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO2/c1-2-16-12(15)9-3-7-5-10(13)11(14)6-8(7)4-9/h5-6,9H,2-4,14H2,1H3.
What are the key properties of ethyl 5-amino-6-iodo-2,3-dihydro-1H-indene-2-carboxylate?
ethyl 5-amino-6-iodo-2,3-dihydro-1H-indene-2-carboxylate has a molecular weight of 331.15 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-6-iodo-2,3-dihydro-1H-indene-2-carboxylate is sourced from PubChem (CID 156536085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).