2-(N-amino-2-ethyl-3-hydroxyanilino)cyclohexa-2,5-diene-1,4-dione

C14H14N2O3 — CID 71245172

IUPAC2-(N-amino-2-ethyl-3-hydroxyanilino)cyclohexa-2,5-diene-1,4-dione
SMILESCCc1c(O)cccc1N(N)C1=CC(=O)C=CC1=O
InChIInChI=1S/C14H14N2O3/c1-2-10-11(4-3-5-13(10)18)16(15)12-8-9(17)6-7-14(12)19/h3-8,18H,2,15H2,1H3
InChIKeyBLOOZGSMOALQEW-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.23
Rot. Bonds3

About 2-(N-amino-2-ethyl-3-hydroxyanilino)cyclohexa-2,5-diene-1,4-dione

2-(N-amino-2-ethyl-3-hydroxyanilino)cyclohexa-2,5-diene-1,4-dione (PubChem CID 71245172) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-(N-amino-2-ethyl-3-hydroxyanilino)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(N-amino-2-ethyl-3-hydroxyanilino)cyclohexa-2,5-diene-1,4-dione
PubChem CID71245172
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name2-(N-amino-2-ethyl-3-hydroxyanilino)cyclohexa-2,5-diene-1,4-dione
SMILESCCc1c(O)cccc1N(N)C1=CC(=O)C=CC1=O
InChIInChI=1S/C14H14N2O3/c1-2-10-11(4-3-5-13(10)18)16(15)12-8-9(17)6-7-14(12)19/h3-8,18H,2,15H2,1H3
InChIKeyBLOOZGSMOALQEW-UHFFFAOYSA-N
XLogP1.23
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N-amino-2-ethyl-3-hydroxyanilino)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(N-amino-2-ethyl-3-hydroxyanilino)cyclohexa-2,5-diene-1,4-dione (CID 71245172) is 2-(N-amino-2-ethyl-3-hydroxyanilino)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(N-amino-2-ethyl-3-hydroxyanilino)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(N-amino-2-ethyl-3-hydroxyanilino)cyclohexa-2,5-diene-1,4-dione is CCc1c(O)cccc1N(N)C1=CC(=O)C=CC1=O.
What is the InChIKey of 2-(N-amino-2-ethyl-3-hydroxyanilino)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is BLOOZGSMOALQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-2-10-11(4-3-5-13(10)18)16(15)12-8-9(17)6-7-14(12)19/h3-8,18H,2,15H2,1H3.
What are the key properties of 2-(N-amino-2-ethyl-3-hydroxyanilino)cyclohexa-2,5-diene-1,4-dione?
2-(N-amino-2-ethyl-3-hydroxyanilino)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 258.28 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-amino-2-ethyl-3-hydroxyanilino)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 71245172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).