1-(4-nitrophenyl)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine

C19H21BN2O4 — CID 10915147

IUPAC1-(4-nitrophenyl)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine
SMILESCC1(C)OB(c2cccc(/N=C/c3ccc([N+](=O)[O-])cc3)c2)OC1(C)C
InChIInChI=1S/C19H21BN2O4/c1-18(2)19(3,4)26-20(25-18)15-6-5-7-16(12-15)21-13-14-8-10-17(11-9-14)22(23)24/h5-13H,1-4H3/b21-13+
InChIKeyLFEOJPAVUDGHRZ-FYJGNVAPSA-N
MW352.20 g/mol
LogP3.64
Rot. Bonds4

About 1-(4-nitrophenyl)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine

1-(4-nitrophenyl)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine (PubChem CID 10915147) has the molecular formula C19H21BN2O4 and a molecular weight of 352.20 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine.

Molecular Properties

Compound Name1-(4-nitrophenyl)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine
PubChem CID10915147
Molecular FormulaC19H21BN2O4
Molecular Weight352.20 g/mol
Exact Mass352.16
IUPAC Name1-(4-nitrophenyl)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine
SMILESCC1(C)OB(c2cccc(/N=C/c3ccc([N+](=O)[O-])cc3)c2)OC1(C)C
InChIInChI=1S/C19H21BN2O4/c1-18(2)19(3,4)26-20(25-18)15-6-5-7-16(12-15)21-13-14-8-10-17(11-9-14)22(23)24/h5-13H,1-4H3/b21-13+
InChIKeyLFEOJPAVUDGHRZ-FYJGNVAPSA-N
XLogP3.64
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-nitrophenyl)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine with MolForge

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

Launch Full Analysis

Related Compounds

1-(4-nitrophenyl)-N-(3-phenylphenyl)methanimine
CID 102486520
2-[2-hydroxy-5-[(4-nitrophenyl)methylideneamino]phenyl]-4-[(4-nitrophenyl)methylideneamino]phenol
CID 71362397
N-naphthalen-2-yl-1-(4-nitrophenyl)methanimine
CID 826826
N-(3-chloro-4-methylphenyl)-1-(4-nitrophenyl)methanimine
CID 690795
4,4,5,5-tetramethyl-2-[4-[2-(4-nitrophenyl)-1-phenylethenyl]phenyl]-1,3,2-dioxaborolane
CID 67497421
4-nitro-2-[(Z)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenol
CID 177457171
N-(4-iodophenyl)-1-(4-nitrophenyl)methanimine
CID 554970
1-(4-fluorophenyl)-N-(4-nitrophenyl)methanimine
CID 4290678
4-[(4-nitrophenyl)iminomethyl]aniline
CID 15515058
N-(3-chloro-4-methoxyphenyl)-1-(4-nitrophenyl)methanimine
CID 964364
1-[4-[(4-nitrophenyl)methylideneamino]phenyl]ethanone
CID 620155
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine
CID 15995520

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine?
The IUPAC name of 1-(4-nitrophenyl)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine (CID 10915147) is 1-(4-nitrophenyl)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine.
What is the SMILES notation for 1-(4-nitrophenyl)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine?
The canonical SMILES for 1-(4-nitrophenyl)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine is CC1(C)OB(c2cccc(/N=C/c3ccc([N+](=O)[O-])cc3)c2)OC1(C)C.
What is the InChIKey of 1-(4-nitrophenyl)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine?
The InChIKey is LFEOJPAVUDGHRZ-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H21BN2O4/c1-18(2)19(3,4)26-20(25-18)15-6-5-7-16(12-15)21-13-14-8-10-17(11-9-14)22(23)24/h5-13H,1-4H3/b21-13+.
What are the key properties of 1-(4-nitrophenyl)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine?
1-(4-nitrophenyl)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine has a molecular weight of 352.20 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine is sourced from PubChem (CID 10915147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).