tert-butyl 2-amino-3-(4-hydroxy-3-nitrophenyl)benzoate

C17H18N2O5 — CID 135741492

IUPACtert-butyl 2-amino-3-(4-hydroxy-3-nitrophenyl)benzoate
SMILESCC(C)(C)OC(=O)c1cccc(-c2ccc(O)c([N+](=O)[O-])c2)c1N
InChIInChI=1S/C17H18N2O5/c1-17(2,3)24-16(21)12-6-4-5-11(15(12)18)10-7-8-14(20)13(9-10)19(22)23/h4-9,20H,18H2,1-3H3
InChIKeyFBVCVIPJPPXAQS-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.50
Rot. Bonds3

About tert-butyl 2-amino-3-(4-hydroxy-3-nitrophenyl)benzoate

tert-butyl 2-amino-3-(4-hydroxy-3-nitrophenyl)benzoate (PubChem CID 135741492) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is tert-butyl 2-amino-3-(4-hydroxy-3-nitrophenyl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-(4-hydroxy-3-nitrophenyl)benzoate
PubChem CID135741492
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Nametert-butyl 2-amino-3-(4-hydroxy-3-nitrophenyl)benzoate
SMILESCC(C)(C)OC(=O)c1cccc(-c2ccc(O)c([N+](=O)[O-])c2)c1N
InChIInChI=1S/C17H18N2O5/c1-17(2,3)24-16(21)12-6-4-5-11(15(12)18)10-7-8-14(20)13(9-10)19(22)23/h4-9,20H,18H2,1-3H3
InChIKeyFBVCVIPJPPXAQS-UHFFFAOYSA-N
XLogP3.50
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

tert-butyl 2-nitrobenzoate;ethane
CID 142865512
tert-butyl 5-(2-fluorophenyl)-2-hydroxybenzoate
CID 174729954
3-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methylbenzoic acid
CID 135741285
4-(2,3-dichlorophenyl)-2-nitrophenol
CID 53221696
4-(2,3-difluorophenyl)-2-nitrophenol
CID 53221638
ethane;2-nitro-4-phenylphenol
CID 142062484
tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-nitrobenzoate
CID 91607292
4-(4-amino-3-nitrophenyl)-2-nitrophenol
CID 91740397
tert-butyl 2-(4-hydroxy-3-nitrophenyl)acetate
CID 19751054
methyl 2-amino-3-nitrobenzoate;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate
CID 160943695
1-[3-(4-hydroxy-3-nitrophenyl)phenyl]ethanone
CID 53221641
4-(2-methylthiophen-3-yl)-2-nitrophenol
CID 53445700

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-(4-hydroxy-3-nitrophenyl)benzoate?
The IUPAC name of tert-butyl 2-amino-3-(4-hydroxy-3-nitrophenyl)benzoate (CID 135741492) is tert-butyl 2-amino-3-(4-hydroxy-3-nitrophenyl)benzoate.
What is the SMILES notation for tert-butyl 2-amino-3-(4-hydroxy-3-nitrophenyl)benzoate?
The canonical SMILES for tert-butyl 2-amino-3-(4-hydroxy-3-nitrophenyl)benzoate is CC(C)(C)OC(=O)c1cccc(-c2ccc(O)c([N+](=O)[O-])c2)c1N.
What is the InChIKey of tert-butyl 2-amino-3-(4-hydroxy-3-nitrophenyl)benzoate?
The InChIKey is FBVCVIPJPPXAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-17(2,3)24-16(21)12-6-4-5-11(15(12)18)10-7-8-14(20)13(9-10)19(22)23/h4-9,20H,18H2,1-3H3.
What are the key properties of tert-butyl 2-amino-3-(4-hydroxy-3-nitrophenyl)benzoate?
tert-butyl 2-amino-3-(4-hydroxy-3-nitrophenyl)benzoate has a molecular weight of 330.34 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-(4-hydroxy-3-nitrophenyl)benzoate is sourced from PubChem (CID 135741492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).