ethane;methyl 3-nitrobenzoate

C12H19NO4 — CID 166455377

IUPACethane;methyl 3-nitrobenzoate
SMILESCC.CC.COC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H7NO4.2C2H6/c1-13-8(10)6-3-2-4-7(5-6)9(11)12;2*1-2/h2-5H,1H3;2*1-2H3
InChIKeyAGIFUOBVOHOOFW-UHFFFAOYSA-N
MW241.29 g/mol
LogP3.43
Rot. Bonds2

About ethane;methyl 3-nitrobenzoate

ethane;methyl 3-nitrobenzoate (PubChem CID 166455377) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is ethane;methyl 3-nitrobenzoate.

Molecular Properties

Compound Nameethane;methyl 3-nitrobenzoate
PubChem CID166455377
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nameethane;methyl 3-nitrobenzoate
SMILESCC.CC.COC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H7NO4.2C2H6/c1-13-8(10)6-3-2-4-7(5-6)9(11)12;2*1-2/h2-5H,1H3;2*1-2H3
InChIKeyAGIFUOBVOHOOFW-UHFFFAOYSA-N
XLogP3.43
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 53.43
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

methyl 3-nitrobenzoate;sulfuryl dichloride
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(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
methyl (E)-3-methoxy-3-(3-nitrophenyl)prop-2-enoate
CID 91622412
prop-1-en-2-yl 3-nitrobenzoate
CID 11413099
3-O-(2,4-dinitrophenyl) 1-O-methyl benzene-1,3-dicarboxylate
CID 175233348
formyl 3-nitrobenzoate
CID 151361935
methyl 3-[(4-nitrophenyl)carbamoyl]benzoate
CID 17175216
methyl 3-[(4-nitrophenyl)methyl]benzoate
CID 58869357
2-methoxy-2-(3-nitrophenyl)ethenol
CID 71420085
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CID 6516814

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-nitrobenzoate?
The IUPAC name of ethane;methyl 3-nitrobenzoate (CID 166455377) is ethane;methyl 3-nitrobenzoate.
What is the SMILES notation for ethane;methyl 3-nitrobenzoate?
The canonical SMILES for ethane;methyl 3-nitrobenzoate is CC.CC.COC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethane;methyl 3-nitrobenzoate?
The InChIKey is AGIFUOBVOHOOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4.2C2H6/c1-13-8(10)6-3-2-4-7(5-6)9(11)12;2*1-2/h2-5H,1H3;2*1-2H3.
What are the key properties of ethane;methyl 3-nitrobenzoate?
ethane;methyl 3-nitrobenzoate has a molecular weight of 241.29 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-nitrobenzoate is sourced from PubChem (CID 166455377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).