tert-butyl 4-(hydroxymethyl)-3-nitrobenzoate

C12H15NO5 — CID 22672699

IUPACtert-butyl 4-(hydroxymethyl)-3-nitrobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(CO)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15NO5/c1-12(2,3)18-11(15)8-4-5-9(7-14)10(6-8)13(16)17/h4-6,14H,7H2,1-3H3
InChIKeyHDIJJFKDSWAMOC-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.04
Rot. Bonds3

About tert-butyl 4-(hydroxymethyl)-3-nitrobenzoate

tert-butyl 4-(hydroxymethyl)-3-nitrobenzoate (PubChem CID 22672699) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is tert-butyl 4-(hydroxymethyl)-3-nitrobenzoate.

Molecular Properties

Compound Nametert-butyl 4-(hydroxymethyl)-3-nitrobenzoate
PubChem CID22672699
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Nametert-butyl 4-(hydroxymethyl)-3-nitrobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(CO)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15NO5/c1-12(2,3)18-11(15)8-4-5-9(7-14)10(6-8)13(16)17/h4-6,14H,7H2,1-3H3
InChIKeyHDIJJFKDSWAMOC-UHFFFAOYSA-N
XLogP2.04
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

tert-butyl 4-acetyl-3-nitrobenzoate
CID 71466813
tert-butyl 4-[(2-methylpropan-2-yl)oxy]-3-nitrobenzoate
CID 118992982
tert-butyl 3-nitro-4-[(2-phenylethylamino)methyl]benzoate
CID 22451780
tert-butyl 3-amino-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;ethanol;methane
CID 159304432
4-(hydroxymethyl)-3-nitro-N-oxobenzamide
CID 118508346
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
tert-butyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-nitrophenyl]propyl]carbamate
CID 170832829
tert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-nitrobenzoate
CID 135323556
tert-butyl 4-(dipropylamino)-3,5-dinitrobenzoate
CID 21274278
[2-nitro-4-(trifluoromethoxy)phenyl]methanol
CID 171028713
dimethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-nitrophenyl]sulfanylbenzene-1,4-dicarboxylate
CID 118368550

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(hydroxymethyl)-3-nitrobenzoate?
The IUPAC name of tert-butyl 4-(hydroxymethyl)-3-nitrobenzoate (CID 22672699) is tert-butyl 4-(hydroxymethyl)-3-nitrobenzoate.
What is the SMILES notation for tert-butyl 4-(hydroxymethyl)-3-nitrobenzoate?
The canonical SMILES for tert-butyl 4-(hydroxymethyl)-3-nitrobenzoate is CC(C)(C)OC(=O)c1ccc(CO)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl 4-(hydroxymethyl)-3-nitrobenzoate?
The InChIKey is HDIJJFKDSWAMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-12(2,3)18-11(15)8-4-5-9(7-14)10(6-8)13(16)17/h4-6,14H,7H2,1-3H3.
What are the key properties of tert-butyl 4-(hydroxymethyl)-3-nitrobenzoate?
tert-butyl 4-(hydroxymethyl)-3-nitrobenzoate has a molecular weight of 253.25 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(hydroxymethyl)-3-nitrobenzoate is sourced from PubChem (CID 22672699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).