8-chloro-3-[2-hydroxyethyl(methyl)amino]-3,4-dihydro-2H-chromen-4-ol

C12H16ClNO3 — CID 82186909

IUPAC8-chloro-3-[2-hydroxyethyl(methyl)amino]-3,4-dihydro-2H-chromen-4-ol
SMILESCN(CCO)C1COc2c(Cl)cccc2C1O
InChIInChI=1S/C12H16ClNO3/c1-14(5-6-15)10-7-17-12-8(11(10)16)3-2-4-9(12)13/h2-4,10-11,15-16H,5-7H2,1H3
InChIKeyCTHSMSXVXQXIEI-UHFFFAOYSA-N
MW257.72 g/mol
LogP1.06
Rot. Bonds3

About 8-chloro-3-[2-hydroxyethyl(methyl)amino]-3,4-dihydro-2H-chromen-4-ol

8-chloro-3-[2-hydroxyethyl(methyl)amino]-3,4-dihydro-2H-chromen-4-ol (PubChem CID 82186909) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 8-chloro-3-[2-hydroxyethyl(methyl)amino]-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name8-chloro-3-[2-hydroxyethyl(methyl)amino]-3,4-dihydro-2H-chromen-4-ol
PubChem CID82186909
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name8-chloro-3-[2-hydroxyethyl(methyl)amino]-3,4-dihydro-2H-chromen-4-ol
SMILESCN(CCO)C1COc2c(Cl)cccc2C1O
InChIInChI=1S/C12H16ClNO3/c1-14(5-6-15)10-7-17-12-8(11(10)16)3-2-4-9(12)13/h2-4,10-11,15-16H,5-7H2,1H3
InChIKeyCTHSMSXVXQXIEI-UHFFFAOYSA-N
XLogP1.06
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[2-hydroxyethyl(methyl)amino]-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of 8-chloro-3-[2-hydroxyethyl(methyl)amino]-3,4-dihydro-2H-chromen-4-ol (CID 82186909) is 8-chloro-3-[2-hydroxyethyl(methyl)amino]-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for 8-chloro-3-[2-hydroxyethyl(methyl)amino]-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for 8-chloro-3-[2-hydroxyethyl(methyl)amino]-3,4-dihydro-2H-chromen-4-ol is CN(CCO)C1COc2c(Cl)cccc2C1O.
What is the InChIKey of 8-chloro-3-[2-hydroxyethyl(methyl)amino]-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is CTHSMSXVXQXIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-14(5-6-15)10-7-17-12-8(11(10)16)3-2-4-9(12)13/h2-4,10-11,15-16H,5-7H2,1H3.
What are the key properties of 8-chloro-3-[2-hydroxyethyl(methyl)amino]-3,4-dihydro-2H-chromen-4-ol?
8-chloro-3-[2-hydroxyethyl(methyl)amino]-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 257.72 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[2-hydroxyethyl(methyl)amino]-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 82186909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).