CID 167513450

C11H8BNO2 — CID 167513450

IUPAC—
SMILES[B]c1ccc2cc3c(cc2c1N)OCO3
InChIInChI=1S/C11H8BNO2/c12-8-2-1-6-3-9-10(15-5-14-9)4-7(6)11(8)13/h1-4H,5,13H2
InChIKeyHHCCMOLAYHNWIY-UHFFFAOYSA-N
MW197.00 g/mol
LogP0.94
Rot. Bonds

About CID 167513450

CID 167513450 (PubChem CID 167513450) has the molecular formula C11H8BNO2 and a molecular weight of 197.00 g/mol.

Molecular Properties

Compound NameCID 167513450
PubChem CID167513450
Molecular FormulaC11H8BNO2
Molecular Weight197.00 g/mol
Exact Mass197.06
IUPAC Name—
SMILES[B]c1ccc2cc3c(cc2c1N)OCO3
InChIInChI=1S/C11H8BNO2/c12-8-2-1-6-3-9-10(15-5-14-9)4-7(6)11(8)13/h1-4H,5,13H2
InChIKeyHHCCMOLAYHNWIY-UHFFFAOYSA-N
XLogP0.94
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.00
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,11,14,16(20),21,23-nonaene
CID 14037817
[1,3]benzodioxolo[6,5-b]quinolizin-6-ium-11-amine bromide
CID 21144753
[1,3]dioxolo[4,5-g]isochromen-5-one
CID 15120993
4-([1,3]dioxolo[4,5-g]phthalazin-5-yl)aniline
CID 10563622
5-chloro-[1,3]dioxolo[4,5-g]isoquinoline
CID 21192459
5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaen-11-one
CID 101151005
1,3-benzodioxole-5,6-diamine;dihydrate
CID 175096617
1-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3,5-dimethylpyrazol-4-amine
CID 106541703
1-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)pyrazol-3-amine
CID 106541712
5-propyl-[1,3]dioxolo[4,5-g]isoquinoline
CID 16638151
4,5,10,11-tetramethyl-19,21-dioxahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene
CID 11773352
6-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-amine
CID 12668716

Frequently Asked Questions

What is the IUPAC name of CID 167513450?
The IUPAC name of CID 167513450 (CID 167513450) is not available.
What is the SMILES notation for CID 167513450?
The canonical SMILES for CID 167513450 is [B]c1ccc2cc3c(cc2c1N)OCO3.
What is the InChIKey of CID 167513450?
The InChIKey is HHCCMOLAYHNWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BNO2/c12-8-2-1-6-3-9-10(15-5-14-9)4-7(6)11(8)13/h1-4H,5,13H2.
What are the key properties of CID 167513450?
CID 167513450 has a molecular weight of 197.00 g/mol, XLogP of 0.94, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167513450 is sourced from PubChem (CID 167513450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).