CID 58530077

C9H11BNO — CID 58530077

IUPAC—
SMILESNc1cccc(CC[B]C=O)c1
InChIInChI=1S/C9H11BNO/c11-9-3-1-2-8(6-9)4-5-10-7-12/h1-3,6-7H,4-5,11H2
InChIKeyKPIXVQSGBHPZTP-UHFFFAOYSA-N
MW160.00 g/mol
LogP1.12
Rot. Bonds4

About CID 58530077

CID 58530077 (PubChem CID 58530077) has the molecular formula C9H11BNO and a molecular weight of 160.00 g/mol.

Molecular Properties

Compound NameCID 58530077
PubChem CID58530077
Molecular FormulaC9H11BNO
Molecular Weight160.00 g/mol
Exact Mass160.09
IUPAC Name—
SMILESNc1cccc(CC[B]C=O)c1
InChIInChI=1S/C9H11BNO/c11-9-3-1-2-8(6-9)4-5-10-7-12/h1-3,6-7H,4-5,11H2
InChIKeyKPIXVQSGBHPZTP-UHFFFAOYSA-N
XLogP1.12
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.00
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(3-aminophenyl)pentanal
CID 54510654
3-(3-aminophenyl)propan-1-ol
CID 10103334
ethane;3-propylaniline;vanadium
CID 143596420
3-(3-fluoropropyl)aniline
CID 83855660
2-(3-aminophenyl)ethylphosphonic acid
CID 162391704
3-[2-(dimethylamino)ethyl]aniline
CID 28720801
3-pentylaniline
CID 19911390
3-(chloromethyl)aniline
CID 18329590
3-(aminomethyl)aniline;dihydrochloride
CID 23346995
4-(3-aminophenyl)butanoic acid;hydrochloride
CID 11715486
2-(3-aminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium
CID 172763547
6-(3-aminophenyl)hexanamide
CID 121009137

Frequently Asked Questions

What is the IUPAC name of CID 58530077?
The IUPAC name of CID 58530077 (CID 58530077) is not available.
What is the SMILES notation for CID 58530077?
The canonical SMILES for CID 58530077 is Nc1cccc(CC[B]C=O)c1.
What is the InChIKey of CID 58530077?
The InChIKey is KPIXVQSGBHPZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BNO/c11-9-3-1-2-8(6-9)4-5-10-7-12/h1-3,6-7H,4-5,11H2.
What are the key properties of CID 58530077?
CID 58530077 has a molecular weight of 160.00 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58530077 is sourced from PubChem (CID 58530077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).