methyl 4-nitro-3-octoxybenzoate

C16H23NO5 — CID 18462171

IUPACmethyl 4-nitro-3-octoxybenzoate
SMILESCCCCCCCCOc1cc(C(=O)OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H23NO5/c1-3-4-5-6-7-8-11-22-15-12-13(16(18)21-2)9-10-14(15)17(19)20/h9-10,12H,3-8,11H2,1-2H3
InChIKeyDQTKZPXZGLAHMM-UHFFFAOYSA-N
MW309.36 g/mol
LogP4.12
Rot. Bonds10

About methyl 4-nitro-3-octoxybenzoate

methyl 4-nitro-3-octoxybenzoate (PubChem CID 18462171) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is methyl 4-nitro-3-octoxybenzoate.

Molecular Properties

Compound Namemethyl 4-nitro-3-octoxybenzoate
PubChem CID18462171
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Namemethyl 4-nitro-3-octoxybenzoate
SMILESCCCCCCCCOc1cc(C(=O)OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H23NO5/c1-3-4-5-6-7-8-11-22-15-12-13(16(18)21-2)9-10-14(15)17(19)20/h9-10,12H,3-8,11H2,1-2H3
InChIKeyDQTKZPXZGLAHMM-UHFFFAOYSA-N
XLogP4.12
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 54.12
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

methyl 3-(2-butoxyethoxy)-4-nitrobenzoate
CID 115587323
methyl 3-(4-methoxybutoxy)-4-nitrobenzoate
CID 23286730
methyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate
CID 113223309
methyl 4-amino-3-octoxybenzoate
CID 15434652
methyl 4-amino-3-nonoxybenzoate
CID 43380216
methyl 4-(dodecylamino)-3-nitrobenzoate
CID 10883015
(4-nitro-3-pentoxyphenyl)methanol
CID 62115918
methyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-nitrobenzoate
CID 175143200
methyl 3-(4-butoxyanilino)-4-nitrobenzoate
CID 90371362
3-hexoxy-4-nitrobenzaldehyde
CID 62115715
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
methyl 3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]-4-nitrobenzoate
CID 139932804

Frequently Asked Questions

What is the IUPAC name of methyl 4-nitro-3-octoxybenzoate?
The IUPAC name of methyl 4-nitro-3-octoxybenzoate (CID 18462171) is methyl 4-nitro-3-octoxybenzoate.
What is the SMILES notation for methyl 4-nitro-3-octoxybenzoate?
The canonical SMILES for methyl 4-nitro-3-octoxybenzoate is CCCCCCCCOc1cc(C(=O)OC)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 4-nitro-3-octoxybenzoate?
The InChIKey is DQTKZPXZGLAHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-3-4-5-6-7-8-11-22-15-12-13(16(18)21-2)9-10-14(15)17(19)20/h9-10,12H,3-8,11H2,1-2H3.
What are the key properties of methyl 4-nitro-3-octoxybenzoate?
methyl 4-nitro-3-octoxybenzoate has a molecular weight of 309.36 g/mol, XLogP of 4.12, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-nitro-3-octoxybenzoate is sourced from PubChem (CID 18462171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).