4-tert-butyl-2-[(S)-hydroxy-(1-methyl-5-nitroimidazol-2-yl)methyl]phenol

C15H19N3O4 — CID 76967968

IUPAC4-tert-butyl-2-[(S)-hydroxy-(1-methyl-5-nitroimidazol-2-yl)methyl]phenol
SMILESCn1c([N+](=O)[O-])cnc1[C@@H](O)c1cc(C(C)(C)C)ccc1O
InChIInChI=1S/C15H19N3O4/c1-15(2,3)9-5-6-11(19)10(7-9)13(20)14-16-8-12(17(14)4)18(21)22/h5-8,13,19-20H,1-4H3/t13-/m0/s1
InChIKeyDBOZSKOENGSGEJ-ZDUSSCGKSA-N
MW305.33 g/mol
LogP2.41
Rot. Bonds3

About 4-tert-butyl-2-[(S)-hydroxy-(1-methyl-5-nitroimidazol-2-yl)methyl]phenol

4-tert-butyl-2-[(S)-hydroxy-(1-methyl-5-nitroimidazol-2-yl)methyl]phenol (PubChem CID 76967968) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is 4-tert-butyl-2-[(S)-hydroxy-(1-methyl-5-nitroimidazol-2-yl)methyl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[(S)-hydroxy-(1-methyl-5-nitroimidazol-2-yl)methyl]phenol
PubChem CID76967968
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name4-tert-butyl-2-[(S)-hydroxy-(1-methyl-5-nitroimidazol-2-yl)methyl]phenol
SMILESCn1c([N+](=O)[O-])cnc1[C@@H](O)c1cc(C(C)(C)C)ccc1O
InChIInChI=1S/C15H19N3O4/c1-15(2,3)9-5-6-11(19)10(7-9)13(20)14-16-8-12(17(14)4)18(21)22/h5-8,13,19-20H,1-4H3/t13-/m0/s1
InChIKeyDBOZSKOENGSGEJ-ZDUSSCGKSA-N
XLogP2.41
TPSA101.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-5-[(3-tert-butyl-5-hydroxy-2-methoxyphenyl)-(1-methyl-5-nitroimidazol-2-yl)methyl]-4-methoxyphenol
CID 21154584
4-tert-butyl-2-propan-2-ylphenol;formaldehyde
CID 174874962
1-[(1-methyl-5-nitroimidazol-2-yl)amino]propan-2-ol
CID 130671451
4-tert-butyl-1-nitro-2-propan-2-ylbenzene
CID 167337467
4-tert-butyl-2-[(5-tert-butyl-2-hydroxyphenyl)-phosphanylmethyl]phenol
CID 23082212
(4,5-dimethyl-1,2,4-triazol-3-yl)-(1-methyl-5-nitroimidazol-2-yl)methanethiol
CID 88840235
1-methyl-5-nitroimidazole-2-carbonyl bromide
CID 54569789
2-(iodomethyl)-1-methyl-5-nitroimidazole
CID 54503644
1-methyl-5-nitroimidazole-2-carboxylic acid;hydrochloride
CID 70636535
(1-methyl-5-nitroimidazol-2-yl)-(1,3,4-oxadiazol-2-yl)methanethiol
CID 57140413
N,N-dimethyl-5-nitro-2-propan-2-ylimidazole-1-carboxamide
CID 4591079
1-methyl-5-nitro-2-(5-nitrofuran-2-yl)imidazole
CID 14469464

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(S)-hydroxy-(1-methyl-5-nitroimidazol-2-yl)methyl]phenol?
The IUPAC name of 4-tert-butyl-2-[(S)-hydroxy-(1-methyl-5-nitroimidazol-2-yl)methyl]phenol (CID 76967968) is 4-tert-butyl-2-[(S)-hydroxy-(1-methyl-5-nitroimidazol-2-yl)methyl]phenol.
What is the SMILES notation for 4-tert-butyl-2-[(S)-hydroxy-(1-methyl-5-nitroimidazol-2-yl)methyl]phenol?
The canonical SMILES for 4-tert-butyl-2-[(S)-hydroxy-(1-methyl-5-nitroimidazol-2-yl)methyl]phenol is Cn1c([N+](=O)[O-])cnc1[C@@H](O)c1cc(C(C)(C)C)ccc1O.
What is the InChIKey of 4-tert-butyl-2-[(S)-hydroxy-(1-methyl-5-nitroimidazol-2-yl)methyl]phenol?
The InChIKey is DBOZSKOENGSGEJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-15(2,3)9-5-6-11(19)10(7-9)13(20)14-16-8-12(17(14)4)18(21)22/h5-8,13,19-20H,1-4H3/t13-/m0/s1.
What are the key properties of 4-tert-butyl-2-[(S)-hydroxy-(1-methyl-5-nitroimidazol-2-yl)methyl]phenol?
4-tert-butyl-2-[(S)-hydroxy-(1-methyl-5-nitroimidazol-2-yl)methyl]phenol has a molecular weight of 305.33 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(S)-hydroxy-(1-methyl-5-nitroimidazol-2-yl)methyl]phenol is sourced from PubChem (CID 76967968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).