1-[2-(methylamino)-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carbaldehyde

C18H25BN2O5 — CID 142375562

IUPAC1-[2-(methylamino)-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carbaldehyde
SMILESCNc1c([N+](=O)[O-])cc(B2OC(C)(C)C(C)(C)O2)cc1C1(C=O)CCC1
InChIInChI=1S/C18H25BN2O5/c1-16(2)17(3,4)26-19(25-16)12-9-13(18(11-22)7-6-8-18)15(20-5)14(10-12)21(23)24/h9-11,20H,6-8H2,1-5H3
InChIKeyWYOIGGHLOQJCRA-UHFFFAOYSA-N
MW360.22 g/mol
LogP2.56
Rot. Bonds5

About 1-[2-(methylamino)-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carbaldehyde

1-[2-(methylamino)-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carbaldehyde (PubChem CID 142375562) has the molecular formula C18H25BN2O5 and a molecular weight of 360.22 g/mol. Its IUPAC name is 1-[2-(methylamino)-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carbaldehyde.

Molecular Properties

Compound Name1-[2-(methylamino)-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carbaldehyde
PubChem CID142375562
Molecular FormulaC18H25BN2O5
Molecular Weight360.22 g/mol
Exact Mass360.19
IUPAC Name1-[2-(methylamino)-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carbaldehyde
SMILESCNc1c([N+](=O)[O-])cc(B2OC(C)(C)C(C)(C)O2)cc1C1(C=O)CCC1
InChIInChI=1S/C18H25BN2O5/c1-16(2)17(3,4)26-19(25-16)12-9-13(18(11-22)7-6-8-18)15(20-5)14(10-12)21(23)24/h9-11,20H,6-8H2,1-5H3
InChIKeyWYOIGGHLOQJCRA-UHFFFAOYSA-N
XLogP2.56
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'}

Analyze 1-[2-(methylamino)-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylamino)-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carbaldehyde?
The IUPAC name of 1-[2-(methylamino)-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carbaldehyde (CID 142375562) is 1-[2-(methylamino)-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carbaldehyde.
What is the SMILES notation for 1-[2-(methylamino)-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carbaldehyde?
The canonical SMILES for 1-[2-(methylamino)-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carbaldehyde is CNc1c([N+](=O)[O-])cc(B2OC(C)(C)C(C)(C)O2)cc1C1(C=O)CCC1.
What is the InChIKey of 1-[2-(methylamino)-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carbaldehyde?
The InChIKey is WYOIGGHLOQJCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O5/c1-16(2)17(3,4)26-19(25-16)12-9-13(18(11-22)7-6-8-18)15(20-5)14(10-12)21(23)24/h9-11,20H,6-8H2,1-5H3.
What are the key properties of 1-[2-(methylamino)-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carbaldehyde?
1-[2-(methylamino)-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carbaldehyde has a molecular weight of 360.22 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylamino)-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carbaldehyde is sourced from PubChem (CID 142375562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).