(3-amino-4,4-dihydroxycyclohexa-1,5-dien-1-yl)-(3-aminophenyl)methanone

C13H14N2O3 — CID 67828375

IUPAC(3-amino-4,4-dihydroxycyclohexa-1,5-dien-1-yl)-(3-aminophenyl)methanone
SMILESNc1cccc(C(=O)C2=CC(N)C(O)(O)C=C2)c1
InChIInChI=1S/C13H14N2O3/c14-10-3-1-2-8(6-10)12(16)9-4-5-13(17,18)11(15)7-9/h1-7,11,17-18H,14-15H2
InChIKeyWLPVRBCROFFWCM-UHFFFAOYSA-N
MW246.27 g/mol
LogP-0.04
Rot. Bonds2

About (3-amino-4,4-dihydroxycyclohexa-1,5-dien-1-yl)-(3-aminophenyl)methanone

(3-amino-4,4-dihydroxycyclohexa-1,5-dien-1-yl)-(3-aminophenyl)methanone (PubChem CID 67828375) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is (3-amino-4,4-dihydroxycyclohexa-1,5-dien-1-yl)-(3-aminophenyl)methanone.

Molecular Properties

Compound Name(3-amino-4,4-dihydroxycyclohexa-1,5-dien-1-yl)-(3-aminophenyl)methanone
PubChem CID67828375
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name(3-amino-4,4-dihydroxycyclohexa-1,5-dien-1-yl)-(3-aminophenyl)methanone
SMILESNc1cccc(C(=O)C2=CC(N)C(O)(O)C=C2)c1
InChIInChI=1S/C13H14N2O3/c14-10-3-1-2-8(6-10)12(16)9-4-5-13(17,18)11(15)7-9/h1-7,11,17-18H,14-15H2
InChIKeyWLPVRBCROFFWCM-UHFFFAOYSA-N
XLogP-0.04
TPSA109.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-amino-4,4-dihydroxycyclohexa-1,5-dien-1-yl)-(3-aminophenyl)methanone?
The IUPAC name of (3-amino-4,4-dihydroxycyclohexa-1,5-dien-1-yl)-(3-aminophenyl)methanone (CID 67828375) is (3-amino-4,4-dihydroxycyclohexa-1,5-dien-1-yl)-(3-aminophenyl)methanone.
What is the SMILES notation for (3-amino-4,4-dihydroxycyclohexa-1,5-dien-1-yl)-(3-aminophenyl)methanone?
The canonical SMILES for (3-amino-4,4-dihydroxycyclohexa-1,5-dien-1-yl)-(3-aminophenyl)methanone is Nc1cccc(C(=O)C2=CC(N)C(O)(O)C=C2)c1.
What is the InChIKey of (3-amino-4,4-dihydroxycyclohexa-1,5-dien-1-yl)-(3-aminophenyl)methanone?
The InChIKey is WLPVRBCROFFWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c14-10-3-1-2-8(6-10)12(16)9-4-5-13(17,18)11(15)7-9/h1-7,11,17-18H,14-15H2.
What are the key properties of (3-amino-4,4-dihydroxycyclohexa-1,5-dien-1-yl)-(3-aminophenyl)methanone?
(3-amino-4,4-dihydroxycyclohexa-1,5-dien-1-yl)-(3-aminophenyl)methanone has a molecular weight of 246.27 g/mol, XLogP of -0.04, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4,4-dihydroxycyclohexa-1,5-dien-1-yl)-(3-aminophenyl)methanone is sourced from PubChem (CID 67828375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).