CID 58997496

C14H9BClNO — CID 58997496

IUPAC—
SMILES[B]C(Cl)C(=O)c1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C14H9BClNO/c15-14(16)13(18)8-5-6-10-9-3-1-2-4-11(9)17-12(10)7-8/h1-7,14,17H
InChIKeyQGHDXWBZAAUDPR-UHFFFAOYSA-N
MW253.50 g/mol
LogP3.24
Rot. Bonds2

About CID 58997496

CID 58997496 (PubChem CID 58997496) has the molecular formula C14H9BClNO and a molecular weight of 253.50 g/mol.

Molecular Properties

Compound NameCID 58997496
PubChem CID58997496
Molecular FormulaC14H9BClNO
Molecular Weight253.50 g/mol
Exact Mass253.05
IUPAC Name—
SMILES[B]C(Cl)C(=O)c1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C14H9BClNO/c15-14(16)13(18)8-5-6-10-9-3-1-2-4-11(9)17-12(10)7-8/h1-7,14,17H
InChIKeyQGHDXWBZAAUDPR-UHFFFAOYSA-N
XLogP3.24
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(9H-carbazol-2-yl)ethanone
CID 170860262
9H-carbazole;carbonic acid
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[2-(11,12-dihydroindolo[2,3-a]carbazole-2-carbonyloxy)phenyl] 11,12-dihydroindolo[2,3-a]carbazole-2-carboxylate
CID 132575987
7,14-dioxo-5,12-dihydroquinolino[2,3-b]acridine-3-carboxylic acid
CID 18344486
7,17,24,34-tetrazanonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8,10,12,14,18,21(33),22,25,27,29,31-pentadecaene
CID 58471811
benzoic acid;9H-carbazole
CID 162147282
9H-carbazole
CID 66668984
9-oxo-N-sulfanyl-10H-acridine-3-carboxamide
CID 142264856
CID 70460275
CID 70460275
1-(9H-carbazol-2-yl)-4,4,5,5,5-pentafluoropentane-1,3-dione
CID 91160960
9H-carbazole;copper
CID 159878189
bis(9H-carbazole);platinum(2+)
CID 175826437

Frequently Asked Questions

What is the IUPAC name of CID 58997496?
The IUPAC name of CID 58997496 (CID 58997496) is not available.
What is the SMILES notation for CID 58997496?
The canonical SMILES for CID 58997496 is [B]C(Cl)C(=O)c1ccc2c(c1)[nH]c1ccccc12.
What is the InChIKey of CID 58997496?
The InChIKey is QGHDXWBZAAUDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BClNO/c15-14(16)13(18)8-5-6-10-9-3-1-2-4-11(9)17-12(10)7-8/h1-7,14,17H.
What are the key properties of CID 58997496?
CID 58997496 has a molecular weight of 253.50 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58997496 is sourced from PubChem (CID 58997496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).