3-chlorobicyclo[3.1.0]hexa-1(6),2,4-triene;ethane-1,2-diamine

C8H11ClN2 — CID 175219533

IUPAC3-chlorobicyclo[3.1.0]hexa-1(6),2,4-triene;ethane-1,2-diamine
SMILESClc1cc2cc-2c1.NCCN
InChIInChI=1S/C6H3Cl.C2H8N2/c7-6-2-4-1-5(4)3-6;3-1-2-4/h1-3H;1-4H2
InChIKeyQDIPUYHDQWKVPF-UHFFFAOYSA-N
MW170.64 g/mol
LogP1.22
Rot. Bonds1

About 3-chlorobicyclo[3.1.0]hexa-1(6),2,4-triene;ethane-1,2-diamine

3-chlorobicyclo[3.1.0]hexa-1(6),2,4-triene;ethane-1,2-diamine (PubChem CID 175219533) has the molecular formula C8H11ClN2 and a molecular weight of 170.64 g/mol. Its IUPAC name is 3-chlorobicyclo[3.1.0]hexa-1(6),2,4-triene;ethane-1,2-diamine.

Molecular Properties

Compound Name3-chlorobicyclo[3.1.0]hexa-1(6),2,4-triene;ethane-1,2-diamine
PubChem CID175219533
Molecular FormulaC8H11ClN2
Molecular Weight170.64 g/mol
Exact Mass170.06
IUPAC Name3-chlorobicyclo[3.1.0]hexa-1(6),2,4-triene;ethane-1,2-diamine
SMILESClc1cc2cc-2c1.NCCN
InChIInChI=1S/C6H3Cl.C2H8N2/c7-6-2-4-1-5(4)3-6;3-1-2-4/h1-3H;1-4H2
InChIKeyQDIPUYHDQWKVPF-UHFFFAOYSA-N
XLogP1.22
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.64
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chlorobicyclo[3.1.0]hexa-1(6),2,4-triene;ethane-1,2-diamine?
The IUPAC name of 3-chlorobicyclo[3.1.0]hexa-1(6),2,4-triene;ethane-1,2-diamine (CID 175219533) is 3-chlorobicyclo[3.1.0]hexa-1(6),2,4-triene;ethane-1,2-diamine.
What is the SMILES notation for 3-chlorobicyclo[3.1.0]hexa-1(6),2,4-triene;ethane-1,2-diamine?
The canonical SMILES for 3-chlorobicyclo[3.1.0]hexa-1(6),2,4-triene;ethane-1,2-diamine is Clc1cc2cc-2c1.NCCN.
What is the InChIKey of 3-chlorobicyclo[3.1.0]hexa-1(6),2,4-triene;ethane-1,2-diamine?
The InChIKey is QDIPUYHDQWKVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl.C2H8N2/c7-6-2-4-1-5(4)3-6;3-1-2-4/h1-3H;1-4H2.
What are the key properties of 3-chlorobicyclo[3.1.0]hexa-1(6),2,4-triene;ethane-1,2-diamine?
3-chlorobicyclo[3.1.0]hexa-1(6),2,4-triene;ethane-1,2-diamine has a molecular weight of 170.64 g/mol, XLogP of 1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobicyclo[3.1.0]hexa-1(6),2,4-triene;ethane-1,2-diamine is sourced from PubChem (CID 175219533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).