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

C17H17ClN2O3 — CID 959908

IUPAC2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-chloro-6-nitrophenol
SMILESCC[C@H](C)c1ccccc1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H17ClN2O3/c1-3-11(2)14-6-4-5-7-15(14)19-10-12-8-13(18)9-16(17(12)21)20(22)23/h4-11,21H,3H2,1-2H3/b19-10+/t11-/m0/s1
InChIKeyFMEJYDFSVLUJOT-VSMYLPJWSA-N
MW332.79 g/mol
LogP5.22
Rot. Bonds5

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

2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-chloro-6-nitrophenol (PubChem CID 959908) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is 2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-chloro-6-nitrophenol.

Molecular Properties

Compound Name2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-chloro-6-nitrophenol
PubChem CID959908
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-chloro-6-nitrophenol
SMILESCC[C@H](C)c1ccccc1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H17ClN2O3/c1-3-11(2)14-6-4-5-7-15(14)19-10-12-8-13(18)9-16(17(12)21)20(22)23/h4-11,21H,3H2,1-2H3/b19-10+/t11-/m0/s1
InChIKeyFMEJYDFSVLUJOT-VSMYLPJWSA-N
XLogP5.22
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.79
LogP ≤ 55.22
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'}

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Related Compounds

2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-methyl-6-nitrophenol
CID 959772
2-bromo-6-[[2-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol
CID 137084935
4-chloro-2-[(2-fluorophenyl)iminomethyl]-6-nitrophenol
CID 135595163
2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-6-chloro-4-methylphenol
CID 959676
4-chloro-2-[(2,3-dichlorophenyl)iminomethyl]-6-nitrophenol
CID 4090365
4-chloro-2-[(3-ethylphenyl)iminomethyl]-6-nitrophenol
CID 135595533
4-chloro-2-[[2-hydroxy-2-(2-methylphenyl)ethyl]iminomethyl]-6-nitrophenol
CID 136703875
4-chloro-2-(naphthalen-2-yliminomethyl)-6-nitrophenol
CID 135595089
2-[(5-butan-2-yl-2-hydroxyphenyl)iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol
CID 4010929
(2S)-2-anilino-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]butanamide
CID 135750371
4-chloro-2-[(4-methoxyphenyl)iminomethyl]-6-nitrophenol
CID 135595071
2-[[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]iminomethyl]-6-nitrophenol
CID 135688136

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-chloro-6-nitrophenol?
The IUPAC name of 2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-chloro-6-nitrophenol (CID 959908) is 2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-chloro-6-nitrophenol.
What is the SMILES notation for 2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-chloro-6-nitrophenol?
The canonical SMILES for 2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-chloro-6-nitrophenol is CC[C@H](C)c1ccccc1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-chloro-6-nitrophenol?
The InChIKey is FMEJYDFSVLUJOT-VSMYLPJWSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-3-11(2)14-6-4-5-7-15(14)19-10-12-8-13(18)9-16(17(12)21)20(22)23/h4-11,21H,3H2,1-2H3/b19-10+/t11-/m0/s1.
What are the key properties of 2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-chloro-6-nitrophenol?
2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-chloro-6-nitrophenol has a molecular weight of 332.79 g/mol, XLogP of 5.22, 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-chloro-6-nitrophenol is sourced from PubChem (CID 959908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).