ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

C12H13ClO3 — CID 53408410

IUPACethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1COc2ccc(Cl)cc2C1
InChIInChI=1S/C12H13ClO3/c1-2-15-12(14)9-5-8-6-10(13)3-4-11(8)16-7-9/h3-4,6,9H,2,5,7H2,1H3
InChIKeyJVNIZDSHIPLLAH-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.45
Rot. Bonds2

About ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 53408410) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID53408410
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Nameethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1COc2ccc(Cl)cc2C1
InChIInChI=1S/C12H13ClO3/c1-2-15-12(14)9-5-8-6-10(13)3-4-11(8)16-7-9/h3-4,6,9H,2,5,7H2,1H3
InChIKeyJVNIZDSHIPLLAH-UHFFFAOYSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 51514244
ethyl (3R)-1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidine-3-carboxylate
CID 51926919
[2-(4-ethoxyphenyl)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8645373
[2-(N-ethylanilino)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641682
(4,6-diamino-1,3,5-triazin-2-yl)methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647537
(4,6-diamino-1,3,5-triazin-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647535
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8648208
ethyl 6-[(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46648488
ethyl 6-chloro-8-methyl-3,4-dihydro-2H-chromene-3-carboxylate
CID 170902591
ethyl (3S)-6,8-dichloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 86334082
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641537
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647494

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (CID 53408410) is ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is CCOC(=O)C1COc2ccc(Cl)cc2C1.
What is the InChIKey of ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is JVNIZDSHIPLLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-2-15-12(14)9-5-8-6-10(13)3-4-11(8)16-7-9/h3-4,6,9H,2,5,7H2,1H3.
What are the key properties of ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 240.69 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 53408410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).