butane;ethane;ethyl 4-methyl-3-nitrobenzoate

C16H27NO4 — CID 144857600

IUPACbutane;ethane;ethyl 4-methyl-3-nitrobenzoate
SMILESCC.CCCC.CCOC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11NO4.C4H10.C2H6/c1-3-15-10(12)8-5-4-7(2)9(6-8)11(13)14;1-3-4-2;1-2/h4-6H,3H2,1-2H3;3-4H2,1-2H3;1-2H3
InChIKeyCLXTXTIPXRZQOR-UHFFFAOYSA-N
MW297.40 g/mol
LogP4.91
Rot. Bonds4

About butane;ethane;ethyl 4-methyl-3-nitrobenzoate

butane;ethane;ethyl 4-methyl-3-nitrobenzoate (PubChem CID 144857600) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is butane;ethane;ethyl 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Namebutane;ethane;ethyl 4-methyl-3-nitrobenzoate
PubChem CID144857600
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Namebutane;ethane;ethyl 4-methyl-3-nitrobenzoate
SMILESCC.CCCC.CCOC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11NO4.C4H10.C2H6/c1-3-15-10(12)8-5-4-7(2)9(6-8)11(13)14;1-3-4-2;1-2/h4-6H,3H2,1-2H3;3-4H2,1-2H3;1-2H3
InChIKeyCLXTXTIPXRZQOR-UHFFFAOYSA-N
XLogP4.91
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
diethyl 5-[(4-methyl-3-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 26874274
(4-ethoxycarbonyl-2-nitrophenyl)boronic acid
CID 2773403
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
ethyl 4-(3-bromo-2-oxopropyl)-3-nitrobenzoate
CID 134642538
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
ethane;4-methyl-3-nitrobenzamide
CID 143806264
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methyl-3-nitrobenzoate
CID 2628466
[(2S)-1-amino-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 2628577
ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
ethyl 4-(1-aminoethyl)-3-nitrobenzoate
CID 10561893
[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 955457

Frequently Asked Questions

What is the IUPAC name of butane;ethane;ethyl 4-methyl-3-nitrobenzoate?
The IUPAC name of butane;ethane;ethyl 4-methyl-3-nitrobenzoate (CID 144857600) is butane;ethane;ethyl 4-methyl-3-nitrobenzoate.
What is the SMILES notation for butane;ethane;ethyl 4-methyl-3-nitrobenzoate?
The canonical SMILES for butane;ethane;ethyl 4-methyl-3-nitrobenzoate is CC.CCCC.CCOC(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of butane;ethane;ethyl 4-methyl-3-nitrobenzoate?
The InChIKey is CLXTXTIPXRZQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4.C4H10.C2H6/c1-3-15-10(12)8-5-4-7(2)9(6-8)11(13)14;1-3-4-2;1-2/h4-6H,3H2,1-2H3;3-4H2,1-2H3;1-2H3.
What are the key properties of butane;ethane;ethyl 4-methyl-3-nitrobenzoate?
butane;ethane;ethyl 4-methyl-3-nitrobenzoate has a molecular weight of 297.40 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;ethyl 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 144857600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).