methyl 4-(1-hydroxyethyl)-2-nitrobenzoate

C10H11NO5 — CID 59164419

IUPACmethyl 4-(1-hydroxyethyl)-2-nitrobenzoate
SMILESCOC(=O)c1ccc(C(C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO5/c1-6(12)7-3-4-8(10(13)16-2)9(5-7)11(14)15/h3-6,12H,1-2H3
InChIKeyLUIJKHHNPLQCHJ-UHFFFAOYSA-N
MW225.20 g/mol
LogP1.43
Rot. Bonds3

About methyl 4-(1-hydroxyethyl)-2-nitrobenzoate

methyl 4-(1-hydroxyethyl)-2-nitrobenzoate (PubChem CID 59164419) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is methyl 4-(1-hydroxyethyl)-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-(1-hydroxyethyl)-2-nitrobenzoate
PubChem CID59164419
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Namemethyl 4-(1-hydroxyethyl)-2-nitrobenzoate
SMILESCOC(=O)c1ccc(C(C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO5/c1-6(12)7-3-4-8(10(13)16-2)9(5-7)11(14)15/h3-6,12H,1-2H3
InChIKeyLUIJKHHNPLQCHJ-UHFFFAOYSA-N
XLogP1.43
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 51.43
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

methyl 4-(1-fluoroethyl)-2-nitrobenzoate
CID 59164426
methyl 2-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]sulfanylacetate
CID 78951445
methyl 2-[4-(1-hydroxyethyl)-2-nitrophenoxy]acetate
CID 176611664
copper;2-nitro-4-propan-2-ylbenzoic acid
CID 175716699
methyl 4-(aminomethyl)-2-nitrobenzoate
CID 22494952
1-(4-bromo-3-nitrophenyl)ethanol
CID 25170823
dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate
CID 15893383
(1R)-1-(4-ethylsulfanyl-3-nitrophenyl)ethanol
CID 78951818
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
(1S)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 78940068
(1R)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 63371360
methyl 4-(1-ethoxyethenyl)-2-nitrobenzoate
CID 59164476

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-hydroxyethyl)-2-nitrobenzoate?
The IUPAC name of methyl 4-(1-hydroxyethyl)-2-nitrobenzoate (CID 59164419) is methyl 4-(1-hydroxyethyl)-2-nitrobenzoate.
What is the SMILES notation for methyl 4-(1-hydroxyethyl)-2-nitrobenzoate?
The canonical SMILES for methyl 4-(1-hydroxyethyl)-2-nitrobenzoate is COC(=O)c1ccc(C(C)O)cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-(1-hydroxyethyl)-2-nitrobenzoate?
The InChIKey is LUIJKHHNPLQCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c1-6(12)7-3-4-8(10(13)16-2)9(5-7)11(14)15/h3-6,12H,1-2H3.
What are the key properties of methyl 4-(1-hydroxyethyl)-2-nitrobenzoate?
methyl 4-(1-hydroxyethyl)-2-nitrobenzoate has a molecular weight of 225.20 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-hydroxyethyl)-2-nitrobenzoate is sourced from PubChem (CID 59164419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).