3-[(2-chloro-4-pyridinyl)oxy]-4-methoxycyclobut-3-ene-1,2-dione

C10H6ClNO4 — CID 118603804

IUPAC3-[(2-chloro-4-pyridinyl)oxy]-4-methoxycyclobut-3-ene-1,2-dione
SMILESCOc1c(Oc2ccnc(Cl)c2)c(=O)c1=O
InChIInChI=1S/C10H6ClNO4/c1-15-9-7(13)8(14)10(9)16-5-2-3-12-6(11)4-5/h2-4H,1H3
InChIKeyBRNBBEGJBMVPAT-UHFFFAOYSA-N
MW239.61 g/mol
LogP1.13
Rot. Bonds3

About 3-[(2-chloro-4-pyridinyl)oxy]-4-methoxycyclobut-3-ene-1,2-dione

3-[(2-chloro-4-pyridinyl)oxy]-4-methoxycyclobut-3-ene-1,2-dione (PubChem CID 118603804) has the molecular formula C10H6ClNO4 and a molecular weight of 239.61 g/mol. Its IUPAC name is 3-[(2-chloro-4-pyridinyl)oxy]-4-methoxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(2-chloro-4-pyridinyl)oxy]-4-methoxycyclobut-3-ene-1,2-dione
PubChem CID118603804
Molecular FormulaC10H6ClNO4
Molecular Weight239.61 g/mol
Exact Mass239.00
IUPAC Name3-[(2-chloro-4-pyridinyl)oxy]-4-methoxycyclobut-3-ene-1,2-dione
SMILESCOc1c(Oc2ccnc(Cl)c2)c(=O)c1=O
InChIInChI=1S/C10H6ClNO4/c1-15-9-7(13)8(14)10(9)16-5-2-3-12-6(11)4-5/h2-4H,1H3
InChIKeyBRNBBEGJBMVPAT-UHFFFAOYSA-N
XLogP1.13
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.61
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[(2-chloro-4-pyridinyl)oxy]-4-methoxycyclobut-3-ene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Chloro-4-methoxypyridine
CID 1991128
3-(Pyridin-4-yloxy)cyclobutan-1-one
CID 131614797
(2-Chloro-4-pyridinyl) 2,2-dimethylpropanoate
CID 135029376
2-(2-Chloropyridin-4-yl)oxyacetic acid;2,2,2-trifluoroacetic acid
CID 118108597
[2-[(2-Chloro-4-pyridinyl)oxy]acetyl] 2,2,2-trifluoroacetate
CID 118108598
2-Chloro-4-(3-(2,2,2-trifluoroethoxy)cyclobutoxy)pyridine
CID 118627181
2-Chloro-4-(1,1,1-trifluoropropan-2-yloxy)pyridine
CID 66274799
2-Chloro-4-(4,4,4-trifluorobutoxy)pyridine
CID 82788605
2-Chloro-4-(3,3,3-trifluoropropoxy)pyridine
CID 82954873
2-[(2-Chloro-4-pyridinyl)oxy]acetate
CID 40540609
2-Chloro-4-ethoxypyridine
CID 817238
2-[(2-Chloropyridin-4-yl)oxy]acetic acid
CID 1236684

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-pyridinyl)oxy]-4-methoxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(2-chloro-4-pyridinyl)oxy]-4-methoxycyclobut-3-ene-1,2-dione (CID 118603804) is 3-[(2-chloro-4-pyridinyl)oxy]-4-methoxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(2-chloro-4-pyridinyl)oxy]-4-methoxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(2-chloro-4-pyridinyl)oxy]-4-methoxycyclobut-3-ene-1,2-dione is COc1c(Oc2ccnc(Cl)c2)c(=O)c1=O.
What is the InChIKey of 3-[(2-chloro-4-pyridinyl)oxy]-4-methoxycyclobut-3-ene-1,2-dione?
The InChIKey is BRNBBEGJBMVPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNO4/c1-15-9-7(13)8(14)10(9)16-5-2-3-12-6(11)4-5/h2-4H,1H3.
What are the key properties of 3-[(2-chloro-4-pyridinyl)oxy]-4-methoxycyclobut-3-ene-1,2-dione?
3-[(2-chloro-4-pyridinyl)oxy]-4-methoxycyclobut-3-ene-1,2-dione has a molecular weight of 239.61 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-pyridinyl)oxy]-4-methoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 118603804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).