4-chloro-1-hydroxy-3-(nitromethyl)-7-pentoxy-3H-2,1-benzoxaborole

C13H17BClNO5 — CID 69280935

IUPAC4-chloro-1-hydroxy-3-(nitromethyl)-7-pentoxy-3H-2,1-benzoxaborole
SMILESCCCCCOc1ccc(Cl)c2c1B(O)OC2C[N+](=O)[O-]
InChIInChI=1S/C13H17BClNO5/c1-2-3-4-7-20-10-6-5-9(15)12-11(8-16(18)19)21-14(17)13(10)12/h5-6,11,17H,2-4,7-8H2,1H3
InChIKeyOMMNZOZCEOVBOF-UHFFFAOYSA-N
MW313.55 g/mol
LogP1.94
Rot. Bonds7

About 4-chloro-1-hydroxy-3-(nitromethyl)-7-pentoxy-3H-2,1-benzoxaborole

4-chloro-1-hydroxy-3-(nitromethyl)-7-pentoxy-3H-2,1-benzoxaborole (PubChem CID 69280935) has the molecular formula C13H17BClNO5 and a molecular weight of 313.55 g/mol. Its IUPAC name is 4-chloro-1-hydroxy-3-(nitromethyl)-7-pentoxy-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name4-chloro-1-hydroxy-3-(nitromethyl)-7-pentoxy-3H-2,1-benzoxaborole
PubChem CID69280935
Molecular FormulaC13H17BClNO5
Molecular Weight313.55 g/mol
Exact Mass313.09
IUPAC Name4-chloro-1-hydroxy-3-(nitromethyl)-7-pentoxy-3H-2,1-benzoxaborole
SMILESCCCCCOc1ccc(Cl)c2c1B(O)OC2C[N+](=O)[O-]
InChIInChI=1S/C13H17BClNO5/c1-2-3-4-7-20-10-6-5-9(15)12-11(8-16(18)19)21-14(17)13(10)12/h5-6,11,17H,2-4,7-8H2,1H3
InChIKeyOMMNZOZCEOVBOF-UHFFFAOYSA-N
XLogP1.94
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.55
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-chloro-1-hydroxy-3-(nitromethyl)-7-pentoxy-3H-2,1-benzoxaborole?
The IUPAC name of 4-chloro-1-hydroxy-3-(nitromethyl)-7-pentoxy-3H-2,1-benzoxaborole (CID 69280935) is 4-chloro-1-hydroxy-3-(nitromethyl)-7-pentoxy-3H-2,1-benzoxaborole.
What is the SMILES notation for 4-chloro-1-hydroxy-3-(nitromethyl)-7-pentoxy-3H-2,1-benzoxaborole?
The canonical SMILES for 4-chloro-1-hydroxy-3-(nitromethyl)-7-pentoxy-3H-2,1-benzoxaborole is CCCCCOc1ccc(Cl)c2c1B(O)OC2C[N+](=O)[O-].
What is the InChIKey of 4-chloro-1-hydroxy-3-(nitromethyl)-7-pentoxy-3H-2,1-benzoxaborole?
The InChIKey is OMMNZOZCEOVBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BClNO5/c1-2-3-4-7-20-10-6-5-9(15)12-11(8-16(18)19)21-14(17)13(10)12/h5-6,11,17H,2-4,7-8H2,1H3.
What are the key properties of 4-chloro-1-hydroxy-3-(nitromethyl)-7-pentoxy-3H-2,1-benzoxaborole?
4-chloro-1-hydroxy-3-(nitromethyl)-7-pentoxy-3H-2,1-benzoxaborole has a molecular weight of 313.55 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-hydroxy-3-(nitromethyl)-7-pentoxy-3H-2,1-benzoxaborole is sourced from PubChem (CID 69280935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).