CID 159296876

C16H14BN2O4 — CID 159296876

IUPAC—
SMILESNc1ccc(O)cc1.O=C1C=CC(=O)N1c1ccc(O)cc1.[B]
InChIInChI=1S/C10H7NO3.C6H7NO.B/c12-8-3-1-7(2-4-8)11-9(13)5-6-10(11)14;7-5-1-3-6(8)4-2-5;/h1-6,12H;1-4,8H,7H2;
InChIKeyNGSLWOPKNKUOEC-UHFFFAOYSA-N
MW309.11 g/mol
LogP1.42
Rot. Bonds1

About CID 159296876

CID 159296876 (PubChem CID 159296876) has the molecular formula C16H14BN2O4 and a molecular weight of 309.11 g/mol.

Molecular Properties

Compound NameCID 159296876
PubChem CID159296876
Molecular FormulaC16H14BN2O4
Molecular Weight309.11 g/mol
Exact Mass309.10
IUPAC Name—
SMILESNc1ccc(O)cc1.O=C1C=CC(=O)N1c1ccc(O)cc1.[B]
InChIInChI=1S/C10H7NO3.C6H7NO.B/c12-8-3-1-7(2-4-8)11-9(13)5-6-10(11)14;7-5-1-3-6(8)4-2-5;/h1-6,12H;1-4,8H,7H2;
InChIKeyNGSLWOPKNKUOEC-UHFFFAOYSA-N
XLogP1.42
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

bis(1-[4-(4-hydroxyphenoxy)phenyl]pyrrole-2,5-dione);propane
CID 158451070
lithium;4-aminophenol;hydride
CID 173115053
sodium;4-aminophenol;hydride
CID 173115063
1-(4-silylphenyl)pyrrole-2,5-dione
CID 151993924
1-[4-(dihydroxymethyl)phenyl]pyrrole-2,5-dione
CID 149391742
[4-(2,5-dioxopyrrol-1-yl)phenyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 146213784
1-[4-(2-methylidene-5-oxopyrrol-1-yl)phenyl]pyrrole-2,5-dione
CID 90336155
1-(2-hydroxyphenyl)pyrrole-2,5-dione;4-methylaniline
CID 175561101
1-[4-[[4-(2,5-dihydroxypyrrol-1-yl)phenyl]diazenyl]phenyl]pyrrole-2,5-dione
CID 160650596
methane;1-phenylpyrrole-2,5-dione
CID 174935875
1-(4-aminophenyl)pyrrole-2,5-diol
CID 91562681
(2R,6R,8R,12R)-4,10-bis(4-hydroxyphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 11945203

Frequently Asked Questions

What is the IUPAC name of CID 159296876?
The IUPAC name of CID 159296876 (CID 159296876) is not available.
What is the SMILES notation for CID 159296876?
The canonical SMILES for CID 159296876 is Nc1ccc(O)cc1.O=C1C=CC(=O)N1c1ccc(O)cc1.[B].
What is the InChIKey of CID 159296876?
The InChIKey is NGSLWOPKNKUOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO3.C6H7NO.B/c12-8-3-1-7(2-4-8)11-9(13)5-6-10(11)14;7-5-1-3-6(8)4-2-5;/h1-6,12H;1-4,8H,7H2;.
What are the key properties of CID 159296876?
CID 159296876 has a molecular weight of 309.11 g/mol, XLogP of 1.42, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159296876 is sourced from PubChem (CID 159296876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).