3-[(3-chlorophenyl)methylamino]-4-ethoxycyclobut-3-ene-1,2-dione

C13H12ClNO3 — CID 154854288

IUPAC3-[(3-chlorophenyl)methylamino]-4-ethoxycyclobut-3-ene-1,2-dione
SMILESCCOc1c(NCc2cccc(Cl)c2)c(=O)c1=O
InChIInChI=1S/C13H12ClNO3/c1-2-18-13-10(11(16)12(13)17)15-7-8-4-3-5-9(14)6-8/h3-6,15H,2,7H2,1H3
InChIKeyYSCVHDXKSOZVDJ-UHFFFAOYSA-N
MW265.70 g/mol
LogP1.95
Rot. Bonds5

About 3-[(3-chlorophenyl)methylamino]-4-ethoxycyclobut-3-ene-1,2-dione

3-[(3-chlorophenyl)methylamino]-4-ethoxycyclobut-3-ene-1,2-dione (PubChem CID 154854288) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylamino]-4-ethoxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylamino]-4-ethoxycyclobut-3-ene-1,2-dione
PubChem CID154854288
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Name3-[(3-chlorophenyl)methylamino]-4-ethoxycyclobut-3-ene-1,2-dione
SMILESCCOc1c(NCc2cccc(Cl)c2)c(=O)c1=O
InChIInChI=1S/C13H12ClNO3/c1-2-18-13-10(11(16)12(13)17)15-7-8-4-3-5-9(14)6-8/h3-6,15H,2,7H2,1H3
InChIKeyYSCVHDXKSOZVDJ-UHFFFAOYSA-N
XLogP1.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chlorophenyl)methyl]-2,6-diethylaniline
CID 4712071
2,6-dichloro-N-[(3-chlorophenyl)methyl]-4-fluoroaniline
CID 83077123
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 50929498
3-(1,3-benzodioxol-5-ylmethylamino)-4-[(3-chlorophenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 86207063
2-N-[(3-chlorophenyl)methyl]-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 80832203
3-[(5-chloro-2-ethoxyanilino)methyl]phenol
CID 54865545
N-[(3-chlorophenyl)methyl]-4-ethoxy-2-nitroaniline
CID 60780960
ethyl 3-[(3-chlorophenyl)methylamino]-3-oxopropanoate
CID 154305485
2-(3-chlorophenoxy)-N-[(3-chlorophenyl)methyl]acetamide
CID 2632938
N-[(3-chlorophenyl)methyl]propanamide
CID 17071125
N-[(3-chlorophenyl)methyl]-2-methoxyacetamide
CID 60636717
N-[(3-chlorophenyl)methyl]-2-ethoxy-2-methylpropan-1-amine
CID 114941490

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylamino]-4-ethoxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(3-chlorophenyl)methylamino]-4-ethoxycyclobut-3-ene-1,2-dione (CID 154854288) is 3-[(3-chlorophenyl)methylamino]-4-ethoxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(3-chlorophenyl)methylamino]-4-ethoxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(3-chlorophenyl)methylamino]-4-ethoxycyclobut-3-ene-1,2-dione is CCOc1c(NCc2cccc(Cl)c2)c(=O)c1=O.
What is the InChIKey of 3-[(3-chlorophenyl)methylamino]-4-ethoxycyclobut-3-ene-1,2-dione?
The InChIKey is YSCVHDXKSOZVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-2-18-13-10(11(16)12(13)17)15-7-8-4-3-5-9(14)6-8/h3-6,15H,2,7H2,1H3.
What are the key properties of 3-[(3-chlorophenyl)methylamino]-4-ethoxycyclobut-3-ene-1,2-dione?
3-[(3-chlorophenyl)methylamino]-4-ethoxycyclobut-3-ene-1,2-dione has a molecular weight of 265.70 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylamino]-4-ethoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 154854288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).