2-butoxyethyl 4-nitrobenzoate

C13H17NO5 — CID 3018330

IUPAC2-butoxyethyl 4-nitrobenzoate
SMILESCCCCOCCOC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO5/c1-2-3-8-18-9-10-19-13(15)11-4-6-12(7-5-11)14(16)17/h4-7H,2-3,8-10H2,1H3
InChIKeyZMLRUVLQMMBFMO-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.57
Rot. Bonds8

About 2-butoxyethyl 4-nitrobenzoate

2-butoxyethyl 4-nitrobenzoate (PubChem CID 3018330) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-butoxyethyl 4-nitrobenzoate.

Molecular Properties

Compound Name2-butoxyethyl 4-nitrobenzoate
PubChem CID3018330
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name2-butoxyethyl 4-nitrobenzoate
SMILESCCCCOCCOC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO5/c1-2-3-8-18-9-10-19-13(15)11-4-6-12(7-5-11)14(16)17/h4-7H,2-3,8-10H2,1H3
InChIKeyZMLRUVLQMMBFMO-UHFFFAOYSA-N
XLogP2.57
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate
CID 175437580
3-(dibutylamino)propyl 4-nitrobenzoate;hydrochloride
CID 71315940
butyl 4-[(4-nitrophenyl)sulfonylamino]benzoate
CID 3688898
bis[2-(4-nitrobenzoyl)oxyethyl] nonanedioate
CID 174475254
butyl 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate
CID 9084232
2-(3-butoxypropylamino)-1-(4-nitrophenyl)ethanone
CID 82101568
4-[(4-methoxyphenyl)methoxy]butyl 4-nitrobenzoate
CID 15358066
2-[2-[2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 156631965
2-[2-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 156631984
4-iodobutyl 4-nitrobenzoate
CID 11416781
2-butoxyethyl 4-amino-3-methylbenzoate
CID 61301692
2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride
CID 12718038

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl 4-nitrobenzoate?
The IUPAC name of 2-butoxyethyl 4-nitrobenzoate (CID 3018330) is 2-butoxyethyl 4-nitrobenzoate.
What is the SMILES notation for 2-butoxyethyl 4-nitrobenzoate?
The canonical SMILES for 2-butoxyethyl 4-nitrobenzoate is CCCCOCCOC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-butoxyethyl 4-nitrobenzoate?
The InChIKey is ZMLRUVLQMMBFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-2-3-8-18-9-10-19-13(15)11-4-6-12(7-5-11)14(16)17/h4-7H,2-3,8-10H2,1H3.
What are the key properties of 2-butoxyethyl 4-nitrobenzoate?
2-butoxyethyl 4-nitrobenzoate has a molecular weight of 267.28 g/mol, XLogP of 2.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl 4-nitrobenzoate is sourced from PubChem (CID 3018330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).