2-bromo-6-[[2-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol

C17H17BrN2O3 — CID 137084935

IUPAC2-bromo-6-[[2-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol
SMILESCC[C@@H](C)c1ccccc1/N=C/c1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C17H17BrN2O3/c1-3-11(2)14-6-4-5-7-16(14)19-10-12-8-13(20(22)23)9-15(18)17(12)21/h4-11,21H,3H2,1-2H3/b19-10+/t11-/m1/s1
InChIKeyPYCSKZQKDIKAKR-VURRPDKYSA-N
MW377.24 g/mol
LogP5.33
Rot. Bonds5

About 2-bromo-6-[[2-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol

2-bromo-6-[[2-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol (PubChem CID 137084935) has the molecular formula C17H17BrN2O3 and a molecular weight of 377.24 g/mol. Its IUPAC name is 2-bromo-6-[[2-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-bromo-6-[[2-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol
PubChem CID137084935
Molecular FormulaC17H17BrN2O3
Molecular Weight377.24 g/mol
Exact Mass376.04
IUPAC Name2-bromo-6-[[2-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol
SMILESCC[C@@H](C)c1ccccc1/N=C/c1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C17H17BrN2O3/c1-3-11(2)14-6-4-5-7-16(14)19-10-12-8-13(20(22)23)9-15(18)17(12)21/h4-11,21H,3H2,1-2H3/b19-10+/t11-/m1/s1
InChIKeyPYCSKZQKDIKAKR-VURRPDKYSA-N
XLogP5.33
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.24
LogP ≤ 55.33
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-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-chloro-6-nitrophenol
CID 959908
2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzoic acid
CID 5066193
2-bromo-4-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 137076581
2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-6-chloro-4-methylphenol
CID 959676
2-bromo-6-[(4-bromo-3-methylphenyl)iminomethyl]-4-nitrophenol
CID 137138148
2-bromo-6-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-nitrophenol
CID 137129387
2-bromo-6-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-nitrophenol
CID 137129386
2-bromo-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol
CID 139061463
2-butan-2-yl-4,6-dinitrophenol;2,6-dibromo-4-[(E)-(2,4-dinitrophenoxy)iminomethyl]phenol
CID 155099151
2-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol
CID 137043484
sodium;2-butan-2-yl-4,6-dinitrophenol;benzoate
CID 159722528

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[2-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol?
The IUPAC name of 2-bromo-6-[[2-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol (CID 137084935) is 2-bromo-6-[[2-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-bromo-6-[[2-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-bromo-6-[[2-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol is CC[C@@H](C)c1ccccc1/N=C/c1cc([N+](=O)[O-])cc(Br)c1O.
What is the InChIKey of 2-bromo-6-[[2-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol?
The InChIKey is PYCSKZQKDIKAKR-VURRPDKYSA-N. The full InChI is InChI=1S/C17H17BrN2O3/c1-3-11(2)14-6-4-5-7-16(14)19-10-12-8-13(20(22)23)9-15(18)17(12)21/h4-11,21H,3H2,1-2H3/b19-10+/t11-/m1/s1.
What are the key properties of 2-bromo-6-[[2-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol?
2-bromo-6-[[2-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol has a molecular weight of 377.24 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[[2-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol is sourced from PubChem (CID 137084935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).