3-(methylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione

C12H12N2O2 — CID 134424201

IUPAC3-(methylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione
SMILESCNc1c(Nc2cccc(C)c2)c(=O)c1=O
InChIInChI=1S/C12H12N2O2/c1-7-4-3-5-8(6-7)14-10-9(13-2)11(15)12(10)16/h3-6,13-14H,1-2H3
InChIKeyBHIRKXAZCWTQOS-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.38
Rot. Bonds3

About 3-(methylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione

3-(methylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione (PubChem CID 134424201) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-(methylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(methylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione
PubChem CID134424201
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name3-(methylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione
SMILESCNc1c(Nc2cccc(C)c2)c(=O)c1=O
InChIInChI=1S/C12H12N2O2/c1-7-4-3-5-8(6-7)14-10-9(13-2)11(15)12(10)16/h3-6,13-14H,1-2H3
InChIKeyBHIRKXAZCWTQOS-UHFFFAOYSA-N
XLogP1.38
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxyanilino)-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 135173403
3-(1,3-benzoxazol-6-ylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione
CID 175495895
3,4-bis(3-methoxyanilino)cyclobut-3-ene-1,2-dione
CID 2824412
2-methyl-1-N-(3-methylphenyl)benzene-1,4-diamine
CID 43165599
2,6-difluoro-1-N-(3-methylphenyl)benzene-1,4-diamine
CID 54902575
1-N-methyl-3-N-(3-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80755397
3,5-difluoro-4-(3-methylanilino)benzoic acid
CID 55159434
1,1'-biphenyl;3-methyl-N-phenylaniline
CID 19838437
N,3-dimethylaniline;methyl formate
CID 143511475
5-methyl-2-(3-methylanilino)benzoic acid
CID 19749262
6-N-methyl-2-N-(3-methylphenyl)pyrazine-2,6-diamine
CID 80755462
4,6-dichloro-N-(3-methylphenyl)-1,3,5-triazin-2-amine
CID 768151

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(methylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione (CID 134424201) is 3-(methylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(methylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(methylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione is CNc1c(Nc2cccc(C)c2)c(=O)c1=O.
What is the InChIKey of 3-(methylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione?
The InChIKey is BHIRKXAZCWTQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-7-4-3-5-8(6-7)14-10-9(13-2)11(15)12(10)16/h3-6,13-14H,1-2H3.
What are the key properties of 3-(methylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione?
3-(methylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione has a molecular weight of 216.24 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 134424201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).