1-amino-5-chlorocyclohexa-2,4-dien-1-ol

C6H8ClNO — CID 67612889

IUPAC1-amino-5-chlorocyclohexa-2,4-dien-1-ol
SMILESNC1(O)C=CC=C(Cl)C1
InChIInChI=1S/C6H8ClNO/c7-5-2-1-3-6(8,9)4-5/h1-3,9H,4,8H2
InChIKeyXQVTXMAPEPNKFJ-UHFFFAOYSA-N
MW145.59 g/mol
LogP0.72
Rot. Bonds

About 1-amino-5-chlorocyclohexa-2,4-dien-1-ol

1-amino-5-chlorocyclohexa-2,4-dien-1-ol (PubChem CID 67612889) has the molecular formula C6H8ClNO and a molecular weight of 145.59 g/mol. Its IUPAC name is 1-amino-5-chlorocyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1-amino-5-chlorocyclohexa-2,4-dien-1-ol
PubChem CID67612889
Molecular FormulaC6H8ClNO
Molecular Weight145.59 g/mol
Exact Mass145.03
IUPAC Name1-amino-5-chlorocyclohexa-2,4-dien-1-ol
SMILESNC1(O)C=CC=C(Cl)C1
InChIInChI=1S/C6H8ClNO/c7-5-2-1-3-6(8,9)4-5/h1-3,9H,4,8H2
InChIKeyXQVTXMAPEPNKFJ-UHFFFAOYSA-N
XLogP0.72
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.59
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-5-chlorocyclohexa-2,4-dien-1-ol?
The IUPAC name of 1-amino-5-chlorocyclohexa-2,4-dien-1-ol (CID 67612889) is 1-amino-5-chlorocyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1-amino-5-chlorocyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1-amino-5-chlorocyclohexa-2,4-dien-1-ol is NC1(O)C=CC=C(Cl)C1.
What is the InChIKey of 1-amino-5-chlorocyclohexa-2,4-dien-1-ol?
The InChIKey is XQVTXMAPEPNKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClNO/c7-5-2-1-3-6(8,9)4-5/h1-3,9H,4,8H2.
What are the key properties of 1-amino-5-chlorocyclohexa-2,4-dien-1-ol?
1-amino-5-chlorocyclohexa-2,4-dien-1-ol has a molecular weight of 145.59 g/mol, XLogP of 0.72, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-5-chlorocyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 67612889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).