2-chloro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-5-nitrobenzamide

C16H14BClN2O5 — CID 70792656

IUPAC2-chloro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-5-nitrobenzamide
SMILESCC1(C)OB(O)c2cc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)ccc21
InChIInChI=1S/C16H14BClN2O5/c1-16(2)12-5-3-9(7-13(12)17(22)25-16)19-15(21)11-8-10(20(23)24)4-6-14(11)18/h3-8,22H,1-2H3,(H,19,21)
InChIKeyQDMHSVYTAYYGJK-UHFFFAOYSA-N
MW360.56 g/mol
LogP2.45
Rot. Bonds3

About 2-chloro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-5-nitrobenzamide

2-chloro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-5-nitrobenzamide (PubChem CID 70792656) has the molecular formula C16H14BClN2O5 and a molecular weight of 360.56 g/mol. Its IUPAC name is 2-chloro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-5-nitrobenzamide
PubChem CID70792656
Molecular FormulaC16H14BClN2O5
Molecular Weight360.56 g/mol
Exact Mass360.07
IUPAC Name2-chloro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-5-nitrobenzamide
SMILESCC1(C)OB(O)c2cc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)ccc21
InChIInChI=1S/C16H14BClN2O5/c1-16(2)12-5-3-9(7-13(12)17(22)25-16)19-15(21)11-8-10(20(23)24)4-6-14(11)18/h3-8,22H,1-2H3,(H,19,21)
InChIKeyQDMHSVYTAYYGJK-UHFFFAOYSA-N
XLogP2.45
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.56
LogP ≤ 52.45
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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Related Compounds

N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)acetamide
CID 67359958
2,3,4,5,6-pentafluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide
CID 87369863
2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide
CID 874261
5-[(2-chloro-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 45428362
2-chloro-N-(2-methyl-4-pyridinyl)-5-nitrobenzamide
CID 78955439
2-chloro-N-(4-methoxy-3,5-dinitrophenyl)-5-nitrobenzamide
CID 17358222
2-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-5-nitrobenzamide
CID 108743013
2-[(3,4-dichlorophenyl)carbamoyl]-4-nitrobenzoate
CID 7386526
2-chloro-N-[4-[(2-methoxyacetyl)amino]phenyl]-5-nitrobenzamide
CID 46568580
2-chloro-N-(3-methyl-1,2,4-oxadiazol-5-yl)-5-nitrobenzamide
CID 113234585
2-chloro-4-(4-ethylpyrazol-1-yl)-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide
CID 90330409
2-amino-N-(3,5-dichlorophenyl)-5-nitrobenzamide
CID 62152532

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-5-nitrobenzamide (CID 70792656) is 2-chloro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-5-nitrobenzamide is CC1(C)OB(O)c2cc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)ccc21.
What is the InChIKey of 2-chloro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-5-nitrobenzamide?
The InChIKey is QDMHSVYTAYYGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BClN2O5/c1-16(2)12-5-3-9(7-13(12)17(22)25-16)19-15(21)11-8-10(20(23)24)4-6-14(11)18/h3-8,22H,1-2H3,(H,19,21).
What are the key properties of 2-chloro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-5-nitrobenzamide?
2-chloro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-5-nitrobenzamide has a molecular weight of 360.56 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-5-nitrobenzamide is sourced from PubChem (CID 70792656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).