2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-methyl-6-nitrophenol

C18H20N2O3 — CID 959772

IUPAC2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-methyl-6-nitrophenol
SMILESCC[C@H](C)c1ccccc1/N=C/c1cc(C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H20N2O3/c1-4-13(3)15-7-5-6-8-16(15)19-11-14-9-12(2)10-17(18(14)21)20(22)23/h5-11,13,21H,4H2,1-3H3/b19-11+/t13-/m0/s1
InChIKeyIBHHPLUVLCUOMN-MDBUFAAASA-N
MW312.37 g/mol
LogP4.87
Rot. Bonds5

About 2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-methyl-6-nitrophenol

2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-methyl-6-nitrophenol (PubChem CID 959772) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-methyl-6-nitrophenol.

Molecular Properties

Compound Name2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-methyl-6-nitrophenol
PubChem CID959772
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-methyl-6-nitrophenol
SMILESCC[C@H](C)c1ccccc1/N=C/c1cc(C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H20N2O3/c1-4-13(3)15-7-5-6-8-16(15)19-11-14-9-12(2)10-17(18(14)21)20(22)23/h5-11,13,21H,4H2,1-3H3/b19-11+/t13-/m0/s1
InChIKeyIBHHPLUVLCUOMN-MDBUFAAASA-N
XLogP4.87
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-methyl-6-nitrophenol 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

2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-chloro-6-nitrophenol
CID 959908
2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-6-chloro-4-methylphenol
CID 959676
2-bromo-6-[[2-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol
CID 137084935
2-[(4-ethoxyphenyl)iminomethyl]-4-methyl-6-nitrophenol
CID 3590766
2-[[4-[[4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]phenyl]methyl]phenyl]iminomethyl]-4-methyl-6-nitrophenol
CID 4248797
2-[(4-bromophenyl)iminomethyl]-4-methyl-6-nitrophenol
CID 683751
2-[[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]iminomethyl]-6-nitrophenol
CID 135688136
2-[(5-butan-2-yl-2-hydroxyphenyl)iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol
CID 4010929
4-benzyl-2-[(2-hydroxy-5-methylphenyl)iminomethyl]-6-nitrophenol
CID 3923756
methyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate
CID 4230242
1-butan-2-yl-4-methyl-2-nitrobenzene
CID 58516403
4-butan-2-yl-2-[[2-[(5-butan-2-yl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol
CID 137028699

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-methyl-6-nitrophenol?
The IUPAC name of 2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-methyl-6-nitrophenol (CID 959772) is 2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-methyl-6-nitrophenol.
What is the SMILES notation for 2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-methyl-6-nitrophenol?
The canonical SMILES for 2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-methyl-6-nitrophenol is CC[C@H](C)c1ccccc1/N=C/c1cc(C)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-methyl-6-nitrophenol?
The InChIKey is IBHHPLUVLCUOMN-MDBUFAAASA-N. The full InChI is InChI=1S/C18H20N2O3/c1-4-13(3)15-7-5-6-8-16(15)19-11-14-9-12(2)10-17(18(14)21)20(22)23/h5-11,13,21H,4H2,1-3H3/b19-11+/t13-/m0/s1.
What are the key properties of 2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-methyl-6-nitrophenol?
2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-methyl-6-nitrophenol has a molecular weight of 312.37 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-methyl-6-nitrophenol is sourced from PubChem (CID 959772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).