6,7-bis(2-chloroethyl)-4-methylchromen-2-one

C14H14Cl2O2 — CID 19392047

IUPAC6,7-bis(2-chloroethyl)-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(CCCl)c(CCCl)cc12
InChIInChI=1S/C14H14Cl2O2/c1-9-6-14(17)18-13-8-11(3-5-16)10(2-4-15)7-12(9)13/h6-8H,2-5H2,1H3
InChIKeyAHAUKWDZBXHECQ-UHFFFAOYSA-N
MW285.17 g/mol
LogP3.66
Rot. Bonds4

About 6,7-bis(2-chloroethyl)-4-methylchromen-2-one

6,7-bis(2-chloroethyl)-4-methylchromen-2-one (PubChem CID 19392047) has the molecular formula C14H14Cl2O2 and a molecular weight of 285.17 g/mol. Its IUPAC name is 6,7-bis(2-chloroethyl)-4-methylchromen-2-one.

Molecular Properties

Compound Name6,7-bis(2-chloroethyl)-4-methylchromen-2-one
PubChem CID19392047
Molecular FormulaC14H14Cl2O2
Molecular Weight285.17 g/mol
Exact Mass284.04
IUPAC Name6,7-bis(2-chloroethyl)-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(CCCl)c(CCCl)cc12
InChIInChI=1S/C14H14Cl2O2/c1-9-6-14(17)18-13-8-11(3-5-16)10(2-4-15)7-12(9)13/h6-8H,2-5H2,1H3
InChIKeyAHAUKWDZBXHECQ-UHFFFAOYSA-N
XLogP3.66
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6,7-bis(2-hydroxyethyl)-4-methylchromen-2-one
CID 19392051
2-[(7-hydroxy-4-methyl-2-oxochromen-6-yl)methyl-methylamino]acetic acid
CID 5384392
6-ethyl-4-methyl-7-pentoxychromen-2-one
CID 86046228
7-(ethoxymethoxy)-6-ethyl-4-methylchromen-2-one
CID 11777481
7-(diethylamino)-4,6-dimethylchromen-2-one
CID 11736705
4-methyl-6,8-dihydrofuro[3,4-g]chromen-2-one
CID 91872203
2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 794317
7-amino-4-methylchromen-2-one;formyl chloride
CID 175535632
6,7-bis(1-hydroxyethoxy)-4-methylchromen-2-one
CID 20526547
6-(dihydroxyamino)-4-methyl-2-oxochromen-7-olate
CID 20831207
4-methyl-6,7-dipropoxychromen-2-one
CID 4914961
7-(2-hydroxyethyl)-4-methylchromen-2-one
CID 59776497

Frequently Asked Questions

What is the IUPAC name of 6,7-bis(2-chloroethyl)-4-methylchromen-2-one?
The IUPAC name of 6,7-bis(2-chloroethyl)-4-methylchromen-2-one (CID 19392047) is 6,7-bis(2-chloroethyl)-4-methylchromen-2-one.
What is the SMILES notation for 6,7-bis(2-chloroethyl)-4-methylchromen-2-one?
The canonical SMILES for 6,7-bis(2-chloroethyl)-4-methylchromen-2-one is Cc1cc(=O)oc2cc(CCCl)c(CCCl)cc12.
What is the InChIKey of 6,7-bis(2-chloroethyl)-4-methylchromen-2-one?
The InChIKey is AHAUKWDZBXHECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2O2/c1-9-6-14(17)18-13-8-11(3-5-16)10(2-4-15)7-12(9)13/h6-8H,2-5H2,1H3.
What are the key properties of 6,7-bis(2-chloroethyl)-4-methylchromen-2-one?
6,7-bis(2-chloroethyl)-4-methylchromen-2-one has a molecular weight of 285.17 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis(2-chloroethyl)-4-methylchromen-2-one is sourced from PubChem (CID 19392047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).