methyl 3-(2-butoxyethoxy)-4-nitrobenzoate

C14H19NO6 — CID 115587323

IUPACmethyl 3-(2-butoxyethoxy)-4-nitrobenzoate
SMILESCCCCOCCOc1cc(C(=O)OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19NO6/c1-3-4-7-20-8-9-21-13-10-11(14(16)19-2)5-6-12(13)15(17)18/h5-6,10H,3-4,7-9H2,1-2H3
InChIKeyKMAZZJBIYWCYQI-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.58
Rot. Bonds9

About methyl 3-(2-butoxyethoxy)-4-nitrobenzoate

methyl 3-(2-butoxyethoxy)-4-nitrobenzoate (PubChem CID 115587323) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is methyl 3-(2-butoxyethoxy)-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(2-butoxyethoxy)-4-nitrobenzoate
PubChem CID115587323
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Namemethyl 3-(2-butoxyethoxy)-4-nitrobenzoate
SMILESCCCCOCCOc1cc(C(=O)OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19NO6/c1-3-4-7-20-8-9-21-13-10-11(14(16)19-2)5-6-12(13)15(17)18/h5-6,10H,3-4,7-9H2,1-2H3
InChIKeyKMAZZJBIYWCYQI-UHFFFAOYSA-N
XLogP2.58
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl 4-nitro-3-octoxybenzoate
CID 18462171
methyl 3-(4-methoxybutoxy)-4-nitrobenzoate
CID 23286730
methyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate
CID 113223309
methyl 4-amino-3-(2-butoxyethoxy)benzoate
CID 61483522
methyl 3-(4-butoxyanilino)-4-nitrobenzoate
CID 90371362
2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-nitrobenzene
CID 118410599
methyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-nitrobenzoate
CID 175143200
methyl 5-butoxy-2-fluoro-4-nitrobenzoate
CID 113442855
CID 88555171
CID 88555171
methyl 3-nitro-4-pentanoyloxybenzoate
CID 91299527
methyl 3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]-4-nitrobenzoate
CID 139932804
5-(2-butoxyethoxy)-2-nitrobenzonitrile
CID 115501458

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-butoxyethoxy)-4-nitrobenzoate?
The IUPAC name of methyl 3-(2-butoxyethoxy)-4-nitrobenzoate (CID 115587323) is methyl 3-(2-butoxyethoxy)-4-nitrobenzoate.
What is the SMILES notation for methyl 3-(2-butoxyethoxy)-4-nitrobenzoate?
The canonical SMILES for methyl 3-(2-butoxyethoxy)-4-nitrobenzoate is CCCCOCCOc1cc(C(=O)OC)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 3-(2-butoxyethoxy)-4-nitrobenzoate?
The InChIKey is KMAZZJBIYWCYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c1-3-4-7-20-8-9-21-13-10-11(14(16)19-2)5-6-12(13)15(17)18/h5-6,10H,3-4,7-9H2,1-2H3.
What are the key properties of methyl 3-(2-butoxyethoxy)-4-nitrobenzoate?
methyl 3-(2-butoxyethoxy)-4-nitrobenzoate has a molecular weight of 297.31 g/mol, XLogP of 2.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-butoxyethoxy)-4-nitrobenzoate is sourced from PubChem (CID 115587323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).