(4-carbazol-9-yl-3-nitrophenyl)boronic acid

C18H13BN2O4 — CID 140776277

IUPAC(4-carbazol-9-yl-3-nitrophenyl)boronic acid
SMILESO=[N+]([O-])c1cc(B(O)O)ccc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C18H13BN2O4/c22-19(23)12-9-10-17(18(11-12)21(24)25)20-15-7-3-1-5-13(15)14-6-2-4-8-16(14)20/h1-11,22-23H
InChIKeyHAWGTOGOWHRNOU-UHFFFAOYSA-N
MW332.12 g/mol
LogP2.37
Rot. Bonds3

About (4-carbazol-9-yl-3-nitrophenyl)boronic acid

(4-carbazol-9-yl-3-nitrophenyl)boronic acid (PubChem CID 140776277) has the molecular formula C18H13BN2O4 and a molecular weight of 332.12 g/mol. Its IUPAC name is (4-carbazol-9-yl-3-nitrophenyl)boronic acid.

Molecular Properties

Compound Name(4-carbazol-9-yl-3-nitrophenyl)boronic acid
PubChem CID140776277
Molecular FormulaC18H13BN2O4
Molecular Weight332.12 g/mol
Exact Mass332.10
IUPAC Name(4-carbazol-9-yl-3-nitrophenyl)boronic acid
SMILESO=[N+]([O-])c1cc(B(O)O)ccc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C18H13BN2O4/c22-19(23)12-9-10-17(18(11-12)21(24)25)20-15-7-3-1-5-13(15)14-6-2-4-8-16(14)20/h1-11,22-23H
InChIKeyHAWGTOGOWHRNOU-UHFFFAOYSA-N
XLogP2.37
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.12
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-carbazol-9-yl-3-nitrophenyl)boronic acid?
The IUPAC name of (4-carbazol-9-yl-3-nitrophenyl)boronic acid (CID 140776277) is (4-carbazol-9-yl-3-nitrophenyl)boronic acid.
What is the SMILES notation for (4-carbazol-9-yl-3-nitrophenyl)boronic acid?
The canonical SMILES for (4-carbazol-9-yl-3-nitrophenyl)boronic acid is O=[N+]([O-])c1cc(B(O)O)ccc1-n1c2ccccc2c2ccccc21.
What is the InChIKey of (4-carbazol-9-yl-3-nitrophenyl)boronic acid?
The InChIKey is HAWGTOGOWHRNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BN2O4/c22-19(23)12-9-10-17(18(11-12)21(24)25)20-15-7-3-1-5-13(15)14-6-2-4-8-16(14)20/h1-11,22-23H.
What are the key properties of (4-carbazol-9-yl-3-nitrophenyl)boronic acid?
(4-carbazol-9-yl-3-nitrophenyl)boronic acid has a molecular weight of 332.12 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbazol-9-yl-3-nitrophenyl)boronic acid is sourced from PubChem (CID 140776277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).