CID 70254735

C13H15BNO3 — CID 70254735

IUPAC—
SMILESC[B]c1cc(C(=O)O)cc(C(=O)N2CCCC2)c1
InChIInChI=1S/C13H15BNO3/c1-14-11-7-9(6-10(8-11)13(17)18)12(16)15-4-2-3-5-15/h6-8H,2-5H2,1H3,(H,17,18)
InChIKeyWNUJMQDGBJXJQT-UHFFFAOYSA-N
MW244.08 g/mol
LogP1.00
Rot. Bonds3

About CID 70254735

CID 70254735 (PubChem CID 70254735) has the molecular formula C13H15BNO3 and a molecular weight of 244.08 g/mol.

Molecular Properties

Compound NameCID 70254735
PubChem CID70254735
Molecular FormulaC13H15BNO3
Molecular Weight244.08 g/mol
Exact Mass244.11
IUPAC Name—
SMILESC[B]c1cc(C(=O)O)cc(C(=O)N2CCCC2)c1
InChIInChI=1S/C13H15BNO3/c1-14-11-7-9(6-10(8-11)13(17)18)12(16)15-4-2-3-5-15/h6-8H,2-5H2,1H3,(H,17,18)
InChIKeyWNUJMQDGBJXJQT-UHFFFAOYSA-N
XLogP1.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.08
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3,5-bis(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
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3-methoxy-5-(piperidine-1-carbonyl)benzoic acid
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aziridin-1-yl-[3,5-bis(aziridine-1-carbonyl)phenyl]methanone
CID 27654
4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939
5-(piperidine-1-carbonyl)benzene-1,3-dicarbonyl chloride
CID 156548712
3,5-bis(piperazine-1-carbonyl)benzoic acid
CID 90342459
(3,5-dihydroxyphenyl)-pyrrolidin-1-ylmethanone
CID 103891305
3-(azetidine-1-carbonyl)benzoic acid
CID 127019188
methoxyethane;3-(pyrrolidine-1-carbonyl)benzoic acid
CID 142843675
azocan-1-yl-(3,5-difluorophenyl)methanone
CID 86976941
(3,5-dimethylphenyl)-pyrrolidin-1-ylmethanone;ethane;methoxymethane
CID 142986703
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192

Frequently Asked Questions

What is the IUPAC name of CID 70254735?
The IUPAC name of CID 70254735 (CID 70254735) is not available.
What is the SMILES notation for CID 70254735?
The canonical SMILES for CID 70254735 is C[B]c1cc(C(=O)O)cc(C(=O)N2CCCC2)c1.
What is the InChIKey of CID 70254735?
The InChIKey is WNUJMQDGBJXJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BNO3/c1-14-11-7-9(6-10(8-11)13(17)18)12(16)15-4-2-3-5-15/h6-8H,2-5H2,1H3,(H,17,18).
What are the key properties of CID 70254735?
CID 70254735 has a molecular weight of 244.08 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70254735 is sourced from PubChem (CID 70254735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).