methyl 5-chloro-3,4-dihydro-2H-chromene-3-carboxylate

C11H11ClO3 — CID 170904473

IUPACmethyl 5-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCOC(=O)C1COc2cccc(Cl)c2C1
InChIInChI=1S/C11H11ClO3/c1-14-11(13)7-5-8-9(12)3-2-4-10(8)15-6-7/h2-4,7H,5-6H2,1H3
InChIKeyGHIQVZBNXHDVEJ-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.06
Rot. Bonds1

About methyl 5-chloro-3,4-dihydro-2H-chromene-3-carboxylate

methyl 5-chloro-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 170904473) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is methyl 5-chloro-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID170904473
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Namemethyl 5-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCOC(=O)C1COc2cccc(Cl)c2C1
InChIInChI=1S/C11H11ClO3/c1-14-11(13)7-5-8-9(12)3-2-4-10(8)15-6-7/h2-4,7H,5-6H2,1H3
InChIKeyGHIQVZBNXHDVEJ-UHFFFAOYSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-3,4-dihydro-2H-chromen-3-yl)ethanone
CID 165460900
(3S)-5-chloro-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 96778514
methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 51514244
methyl (3S)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 95340884
(2,3-dichlorophenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9245021
(4-benzylpiperazin-1-yl)-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride
CID 21472250
methyl (2S,4S)-4-amino-7,8-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 54027113
1-(4-chloro-2,3-dihydro-1-benzofuran-2-yl)propan-2-one
CID 117198387
(4-chlorophenyl) 3,4-dihydro-2H-chromene-3-carboxylate
CID 47120395
(3R)-5-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid;(1R)-1-phenylethanamine
CID 173306528
methyl 5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 82579793
methyl (2R)-4-methoxy-2,3-dihydro-1H-indene-2-carboxylate
CID 86315719

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of methyl 5-chloro-3,4-dihydro-2H-chromene-3-carboxylate (CID 170904473) is methyl 5-chloro-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for methyl 5-chloro-3,4-dihydro-2H-chromene-3-carboxylate is COC(=O)C1COc2cccc(Cl)c2C1.
What is the InChIKey of methyl 5-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is GHIQVZBNXHDVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-14-11(13)7-5-8-9(12)3-2-4-10(8)15-6-7/h2-4,7H,5-6H2,1H3.
What are the key properties of methyl 5-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
methyl 5-chloro-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 226.66 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 170904473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).