ethyl 4,5-dichloro-1-isocyano-2,3-dihydro-1H-indene-2-carboxylate

C13H11Cl2NO2 — CID 87508268

IUPACethyl 4,5-dichloro-1-isocyano-2,3-dihydro-1H-indene-2-carboxylate
SMILES[C-]#[N+]C1c2ccc(Cl)c(Cl)c2CC1C(=O)OCC
InChIInChI=1S/C13H11Cl2NO2/c1-3-18-13(17)9-6-8-7(12(9)16-2)4-5-10(14)11(8)15/h4-5,9,12H,3,6H2,1H3
InChIKeyTWTNWIUXAXNNFM-UHFFFAOYSA-N
MW284.14 g/mol
LogP3.69
Rot. Bonds2

About ethyl 4,5-dichloro-1-isocyano-2,3-dihydro-1H-indene-2-carboxylate

ethyl 4,5-dichloro-1-isocyano-2,3-dihydro-1H-indene-2-carboxylate (PubChem CID 87508268) has the molecular formula C13H11Cl2NO2 and a molecular weight of 284.14 g/mol. Its IUPAC name is ethyl 4,5-dichloro-1-isocyano-2,3-dihydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dichloro-1-isocyano-2,3-dihydro-1H-indene-2-carboxylate
PubChem CID87508268
Molecular FormulaC13H11Cl2NO2
Molecular Weight284.14 g/mol
Exact Mass283.02
IUPAC Nameethyl 4,5-dichloro-1-isocyano-2,3-dihydro-1H-indene-2-carboxylate
SMILES[C-]#[N+]C1c2ccc(Cl)c(Cl)c2CC1C(=O)OCC
InChIInChI=1S/C13H11Cl2NO2/c1-3-18-13(17)9-6-8-7(12(9)16-2)4-5-10(14)11(8)15/h4-5,9,12H,3,6H2,1H3
InChIKeyTWTNWIUXAXNNFM-UHFFFAOYSA-N
XLogP3.69
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.14
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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methyl (2S,4S)-4-amino-7,8-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate
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CID 86338840
cis-ethyl (1R,2S)-2-(3-chlorobenzoyl)cyclopentane-1-carboxylate
CID 102328441
ethyl (1R)-2-ethyl-4-oxocyclopentane-1-carboxylate
CID 166968043
ethyl (2R)-2-ethyl-4-oxocyclopentane-1-carboxylate
CID 163993151
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CID 14062941
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CID 101030468
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CID 166125578

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dichloro-1-isocyano-2,3-dihydro-1H-indene-2-carboxylate?
The IUPAC name of ethyl 4,5-dichloro-1-isocyano-2,3-dihydro-1H-indene-2-carboxylate (CID 87508268) is ethyl 4,5-dichloro-1-isocyano-2,3-dihydro-1H-indene-2-carboxylate.
What is the SMILES notation for ethyl 4,5-dichloro-1-isocyano-2,3-dihydro-1H-indene-2-carboxylate?
The canonical SMILES for ethyl 4,5-dichloro-1-isocyano-2,3-dihydro-1H-indene-2-carboxylate is [C-]#[N+]C1c2ccc(Cl)c(Cl)c2CC1C(=O)OCC.
What is the InChIKey of ethyl 4,5-dichloro-1-isocyano-2,3-dihydro-1H-indene-2-carboxylate?
The InChIKey is TWTNWIUXAXNNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO2/c1-3-18-13(17)9-6-8-7(12(9)16-2)4-5-10(14)11(8)15/h4-5,9,12H,3,6H2,1H3.
What are the key properties of ethyl 4,5-dichloro-1-isocyano-2,3-dihydro-1H-indene-2-carboxylate?
ethyl 4,5-dichloro-1-isocyano-2,3-dihydro-1H-indene-2-carboxylate has a molecular weight of 284.14 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dichloro-1-isocyano-2,3-dihydro-1H-indene-2-carboxylate is sourced from PubChem (CID 87508268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).