N-cyclohexyl-4-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C18H27BN2O4 — CID 162378965

IUPACN-cyclohexyl-4-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2cc([N+](=O)[O-])ccc2NC2CCCCC2)OC1(C)C
InChIInChI=1S/C18H27BN2O4/c1-17(2)18(3,4)25-19(24-17)15-12-14(21(22)23)10-11-16(15)20-13-8-6-5-7-9-13/h10-13,20H,5-9H2,1-4H3
InChIKeySZFLYQWNMRYPPI-UHFFFAOYSA-N
MW346.24 g/mol
LogP3.64
Rot. Bonds4

About N-cyclohexyl-4-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

N-cyclohexyl-4-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 162378965) has the molecular formula C18H27BN2O4 and a molecular weight of 346.24 g/mol. Its IUPAC name is N-cyclohexyl-4-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound NameN-cyclohexyl-4-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID162378965
Molecular FormulaC18H27BN2O4
Molecular Weight346.24 g/mol
Exact Mass346.21
IUPAC NameN-cyclohexyl-4-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2cc([N+](=O)[O-])ccc2NC2CCCCC2)OC1(C)C
InChIInChI=1S/C18H27BN2O4/c1-17(2)18(3,4)25-19(24-17)15-12-14(21(22)23)10-11-16(15)20-13-8-6-5-7-9-13/h10-13,20H,5-9H2,1-4H3
InChIKeySZFLYQWNMRYPPI-UHFFFAOYSA-N
XLogP3.64
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 53.64
H-Bond Donors ≤ 51
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 N-cyclohexyl-4-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of N-cyclohexyl-4-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 162378965) is N-cyclohexyl-4-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for N-cyclohexyl-4-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for N-cyclohexyl-4-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC1(C)OB(c2cc([N+](=O)[O-])ccc2NC2CCCCC2)OC1(C)C.
What is the InChIKey of N-cyclohexyl-4-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is SZFLYQWNMRYPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BN2O4/c1-17(2)18(3,4)25-19(24-17)15-12-14(21(22)23)10-11-16(15)20-13-8-6-5-7-9-13/h10-13,20H,5-9H2,1-4H3.
What are the key properties of N-cyclohexyl-4-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
N-cyclohexyl-4-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 346.24 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 162378965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).