4-amino-2-chlorobicyclo[4.1.0]hepta-1(6),2,4-trien-7-one

C7H4ClNO — CID 175582658

IUPAC4-amino-2-chlorobicyclo[4.1.0]hepta-1(6),2,4-trien-7-one
SMILESNc1cc(Cl)c2c(=O)c2c1
InChIInChI=1S/C7H4ClNO/c8-5-2-3(9)1-4-6(5)7(4)10/h1-2H,9H2
InChIKeyARYZQDASTDYAOX-UHFFFAOYSA-N
MW153.57 g/mol
LogP1.31
Rot. Bonds

About 4-amino-2-chlorobicyclo[4.1.0]hepta-1(6),2,4-trien-7-one

4-amino-2-chlorobicyclo[4.1.0]hepta-1(6),2,4-trien-7-one (PubChem CID 175582658) has the molecular formula C7H4ClNO and a molecular weight of 153.57 g/mol. Its IUPAC name is 4-amino-2-chlorobicyclo[4.1.0]hepta-1(6),2,4-trien-7-one.

Molecular Properties

Compound Name4-amino-2-chlorobicyclo[4.1.0]hepta-1(6),2,4-trien-7-one
PubChem CID175582658
Molecular FormulaC7H4ClNO
Molecular Weight153.57 g/mol
Exact Mass153.00
IUPAC Name4-amino-2-chlorobicyclo[4.1.0]hepta-1(6),2,4-trien-7-one
SMILESNc1cc(Cl)c2c(=O)c2c1
InChIInChI=1S/C7H4ClNO/c8-5-2-3(9)1-4-6(5)7(4)10/h1-2H,9H2
InChIKeyARYZQDASTDYAOX-UHFFFAOYSA-N
XLogP1.31
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.57
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-chlorobicyclo[4.1.0]hepta-1(6),2,4-trien-7-one?
The IUPAC name of 4-amino-2-chlorobicyclo[4.1.0]hepta-1(6),2,4-trien-7-one (CID 175582658) is 4-amino-2-chlorobicyclo[4.1.0]hepta-1(6),2,4-trien-7-one.
What is the SMILES notation for 4-amino-2-chlorobicyclo[4.1.0]hepta-1(6),2,4-trien-7-one?
The canonical SMILES for 4-amino-2-chlorobicyclo[4.1.0]hepta-1(6),2,4-trien-7-one is Nc1cc(Cl)c2c(=O)c2c1.
What is the InChIKey of 4-amino-2-chlorobicyclo[4.1.0]hepta-1(6),2,4-trien-7-one?
The InChIKey is ARYZQDASTDYAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNO/c8-5-2-3(9)1-4-6(5)7(4)10/h1-2H,9H2.
What are the key properties of 4-amino-2-chlorobicyclo[4.1.0]hepta-1(6),2,4-trien-7-one?
4-amino-2-chlorobicyclo[4.1.0]hepta-1(6),2,4-trien-7-one has a molecular weight of 153.57 g/mol, XLogP of 1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-chlorobicyclo[4.1.0]hepta-1(6),2,4-trien-7-one is sourced from PubChem (CID 175582658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).