2,3-diamino-4-(4-methylphenyl)cyclohexa-2,4-dien-1-one

C13H14N2O — CID 163867412

IUPAC2,3-diamino-4-(4-methylphenyl)cyclohexa-2,4-dien-1-one
SMILESCc1ccc(C2=CCC(=O)C(N)=C2N)cc1
InChIInChI=1S/C13H14N2O/c1-8-2-4-9(5-3-8)10-6-7-11(16)13(15)12(10)14/h2-6H,7,14-15H2,1H3
InChIKeyPHVGIZMFIHNXBU-UHFFFAOYSA-N
MW214.27 g/mol
LogP1.48
Rot. Bonds1

About 2,3-diamino-4-(4-methylphenyl)cyclohexa-2,4-dien-1-one

2,3-diamino-4-(4-methylphenyl)cyclohexa-2,4-dien-1-one (PubChem CID 163867412) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 2,3-diamino-4-(4-methylphenyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2,3-diamino-4-(4-methylphenyl)cyclohexa-2,4-dien-1-one
PubChem CID163867412
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name2,3-diamino-4-(4-methylphenyl)cyclohexa-2,4-dien-1-one
SMILESCc1ccc(C2=CCC(=O)C(N)=C2N)cc1
InChIInChI=1S/C13H14N2O/c1-8-2-4-9(5-3-8)10-6-7-11(16)13(15)12(10)14/h2-6H,7,14-15H2,1H3
InChIKeyPHVGIZMFIHNXBU-UHFFFAOYSA-N
XLogP1.48
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 57241660
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CID 121008005
3,4-bis(4-methylphenyl)cyclobut-3-ene-1,2-dione
CID 15312557
CID 21461976
CID 21461976
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2-methyl-4-(4-methylphenyl)aniline
CID 23005184
4-methylaniline;trihydrofluoride
CID 70169513
aluminum tris(4-methylphenolate)
CID 19704458
4-methylaniline trifluoride
CID 22627679
4-methylaniline;sulfur trioxide
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CID 158961059

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-4-(4-methylphenyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 2,3-diamino-4-(4-methylphenyl)cyclohexa-2,4-dien-1-one (CID 163867412) is 2,3-diamino-4-(4-methylphenyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2,3-diamino-4-(4-methylphenyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 2,3-diamino-4-(4-methylphenyl)cyclohexa-2,4-dien-1-one is Cc1ccc(C2=CCC(=O)C(N)=C2N)cc1.
What is the InChIKey of 2,3-diamino-4-(4-methylphenyl)cyclohexa-2,4-dien-1-one?
The InChIKey is PHVGIZMFIHNXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-8-2-4-9(5-3-8)10-6-7-11(16)13(15)12(10)14/h2-6H,7,14-15H2,1H3.
What are the key properties of 2,3-diamino-4-(4-methylphenyl)cyclohexa-2,4-dien-1-one?
2,3-diamino-4-(4-methylphenyl)cyclohexa-2,4-dien-1-one has a molecular weight of 214.27 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-4-(4-methylphenyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 163867412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).