4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-3-nitroaniline

C10H13BN2O4 — CID 143433345

IUPAC4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-3-nitroaniline
SMILESCC1(C)COB(c2ccc(N)cc2[N+](=O)[O-])O1
InChIInChI=1S/C10H13BN2O4/c1-10(2)6-16-11(17-10)8-4-3-7(12)5-9(8)13(14)15/h3-5H,6,12H2,1-2H3
InChIKeyQMPDMYRSSVAVIK-UHFFFAOYSA-N
MW236.04 g/mol
LogP0.70
Rot. Bonds2

About 4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-3-nitroaniline

4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-3-nitroaniline (PubChem CID 143433345) has the molecular formula C10H13BN2O4 and a molecular weight of 236.04 g/mol. Its IUPAC name is 4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-3-nitroaniline.

Molecular Properties

Compound Name4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-3-nitroaniline
PubChem CID143433345
Molecular FormulaC10H13BN2O4
Molecular Weight236.04 g/mol
Exact Mass236.10
IUPAC Name4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-3-nitroaniline
SMILESCC1(C)COB(c2ccc(N)cc2[N+](=O)[O-])O1
InChIInChI=1S/C10H13BN2O4/c1-10(2)6-16-11(17-10)8-4-3-7(12)5-9(8)13(14)15/h3-5H,6,12H2,1-2H3
InChIKeyQMPDMYRSSVAVIK-UHFFFAOYSA-N
XLogP0.70
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.04
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-3-nitroaniline?
The IUPAC name of 4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-3-nitroaniline (CID 143433345) is 4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-3-nitroaniline.
What is the SMILES notation for 4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-3-nitroaniline?
The canonical SMILES for 4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-3-nitroaniline is CC1(C)COB(c2ccc(N)cc2[N+](=O)[O-])O1.
What is the InChIKey of 4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-3-nitroaniline?
The InChIKey is QMPDMYRSSVAVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BN2O4/c1-10(2)6-16-11(17-10)8-4-3-7(12)5-9(8)13(14)15/h3-5H,6,12H2,1-2H3.
What are the key properties of 4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-3-nitroaniline?
4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-3-nitroaniline has a molecular weight of 236.04 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-3-nitroaniline is sourced from PubChem (CID 143433345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).