methyl 3-(4-methoxybutoxy)-4-nitrobenzoate

C13H17NO6 — CID 23286730

IUPACmethyl 3-(4-methoxybutoxy)-4-nitrobenzoate
SMILESCOCCCCOc1cc(C(=O)OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17NO6/c1-18-7-3-4-8-20-12-9-10(13(15)19-2)5-6-11(12)14(16)17/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyOUBZTTQOWHMGPV-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.19
Rot. Bonds8

About methyl 3-(4-methoxybutoxy)-4-nitrobenzoate

methyl 3-(4-methoxybutoxy)-4-nitrobenzoate (PubChem CID 23286730) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is methyl 3-(4-methoxybutoxy)-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(4-methoxybutoxy)-4-nitrobenzoate
PubChem CID23286730
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Namemethyl 3-(4-methoxybutoxy)-4-nitrobenzoate
SMILESCOCCCCOc1cc(C(=O)OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17NO6/c1-18-7-3-4-8-20-12-9-10(13(15)19-2)5-6-11(12)14(16)17/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyOUBZTTQOWHMGPV-UHFFFAOYSA-N
XLogP2.19
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.19
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-(2-butoxyethoxy)-4-nitrobenzoate
CID 115587323
methyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate
CID 113223309
methyl 3-(3-methoxypropylamino)-4-nitrobenzoate
CID 66786483
methyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-nitrobenzoate
CID 175143200
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine
CID 104647008
methyl 3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]-4-nitrobenzoate
CID 139932804
3-[2-(2-methoxyethylamino)-2-oxoethoxy]-4-nitrobenzoic acid
CID 45293053
2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-nitrobenzene
CID 118410599
[3-(3-methoxypropoxy)-4-nitrophenyl]methanamine
CID 62116550
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]propan-1-amine
CID 104647009
methyl 3-nitro-4-(2-phenylethoxy)benzoate
CID 51289560

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methoxybutoxy)-4-nitrobenzoate?
The IUPAC name of methyl 3-(4-methoxybutoxy)-4-nitrobenzoate (CID 23286730) is methyl 3-(4-methoxybutoxy)-4-nitrobenzoate.
What is the SMILES notation for methyl 3-(4-methoxybutoxy)-4-nitrobenzoate?
The canonical SMILES for methyl 3-(4-methoxybutoxy)-4-nitrobenzoate is COCCCCOc1cc(C(=O)OC)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 3-(4-methoxybutoxy)-4-nitrobenzoate?
The InChIKey is OUBZTTQOWHMGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6/c1-18-7-3-4-8-20-12-9-10(13(15)19-2)5-6-11(12)14(16)17/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of methyl 3-(4-methoxybutoxy)-4-nitrobenzoate?
methyl 3-(4-methoxybutoxy)-4-nitrobenzoate has a molecular weight of 283.28 g/mol, XLogP of 2.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methoxybutoxy)-4-nitrobenzoate is sourced from PubChem (CID 23286730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).