5-chloro-3,4-dihydro-1H-isochromen-4-amine

C9H10ClNO — CID 57301129

IUPAC5-chloro-3,4-dihydro-1H-isochromen-4-amine
SMILESNC1COCc2cccc(Cl)c21
InChIInChI=1S/C9H10ClNO/c10-7-3-1-2-6-4-12-5-8(11)9(6)7/h1-3,8H,4-5,11H2
InChIKeyDSGPPIPGOAURNL-UHFFFAOYSA-N
MW183.64 g/mol
LogP1.87
Rot. Bonds

About 5-chloro-3,4-dihydro-1H-isochromen-4-amine

5-chloro-3,4-dihydro-1H-isochromen-4-amine (PubChem CID 57301129) has the molecular formula C9H10ClNO and a molecular weight of 183.64 g/mol. Its IUPAC name is 5-chloro-3,4-dihydro-1H-isochromen-4-amine.

Molecular Properties

Compound Name5-chloro-3,4-dihydro-1H-isochromen-4-amine
PubChem CID57301129
Molecular FormulaC9H10ClNO
Molecular Weight183.64 g/mol
Exact Mass183.05
IUPAC Name5-chloro-3,4-dihydro-1H-isochromen-4-amine
SMILESNC1COCc2cccc(Cl)c21
InChIInChI=1S/C9H10ClNO/c10-7-3-1-2-6-4-12-5-8(11)9(6)7/h1-3,8H,4-5,11H2
InChIKeyDSGPPIPGOAURNL-UHFFFAOYSA-N
XLogP1.87
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.64
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3,4-dihydro-1H-isochromen-4-amine?
The IUPAC name of 5-chloro-3,4-dihydro-1H-isochromen-4-amine (CID 57301129) is 5-chloro-3,4-dihydro-1H-isochromen-4-amine.
What is the SMILES notation for 5-chloro-3,4-dihydro-1H-isochromen-4-amine?
The canonical SMILES for 5-chloro-3,4-dihydro-1H-isochromen-4-amine is NC1COCc2cccc(Cl)c21.
What is the InChIKey of 5-chloro-3,4-dihydro-1H-isochromen-4-amine?
The InChIKey is DSGPPIPGOAURNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO/c10-7-3-1-2-6-4-12-5-8(11)9(6)7/h1-3,8H,4-5,11H2.
What are the key properties of 5-chloro-3,4-dihydro-1H-isochromen-4-amine?
5-chloro-3,4-dihydro-1H-isochromen-4-amine has a molecular weight of 183.64 g/mol, XLogP of 1.87, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,4-dihydro-1H-isochromen-4-amine is sourced from PubChem (CID 57301129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).