methyl 2-chloro-5-nitro-4-octan-2-yloxybenzoate

C16H22ClNO5 — CID 57191657

IUPACmethyl 2-chloro-5-nitro-4-octan-2-yloxybenzoate
SMILESCCCCCCC(C)Oc1cc(Cl)c(C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22ClNO5/c1-4-5-6-7-8-11(2)23-15-10-13(17)12(16(19)22-3)9-14(15)18(20)21/h9-11H,4-8H2,1-3H3
InChIKeyWACNALLWCRTUCV-UHFFFAOYSA-N
MW343.81 g/mol
LogP4.77
Rot. Bonds9

About methyl 2-chloro-5-nitro-4-octan-2-yloxybenzoate

methyl 2-chloro-5-nitro-4-octan-2-yloxybenzoate (PubChem CID 57191657) has the molecular formula C16H22ClNO5 and a molecular weight of 343.81 g/mol. Its IUPAC name is methyl 2-chloro-5-nitro-4-octan-2-yloxybenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-nitro-4-octan-2-yloxybenzoate
PubChem CID57191657
Molecular FormulaC16H22ClNO5
Molecular Weight343.81 g/mol
Exact Mass343.12
IUPAC Namemethyl 2-chloro-5-nitro-4-octan-2-yloxybenzoate
SMILESCCCCCCC(C)Oc1cc(Cl)c(C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22ClNO5/c1-4-5-6-7-8-11(2)23-15-10-13(17)12(16(19)22-3)9-14(15)18(20)21/h9-11H,4-8H2,1-3H3
InChIKeyWACNALLWCRTUCV-UHFFFAOYSA-N
XLogP4.77
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 54.77
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

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CID 57255951
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CID 54059652
4-chloro-2-nitro-1-octan-2-yloxybenzene
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3-nitro-4-octan-2-yloxyphenol
CID 18521100
methyl 2-(4,5-dichloro-2-nitrophenoxy)hexanoate
CID 107499202
4-nitro-3-[(2S)-octan-2-yl]oxyaniline
CID 140969762
4-(3-nitro-4-octan-2-yloxyphenyl)phenol
CID 22922930
[3-nitro-4-[(2S)-octan-2-yl]oxyphenyl] benzoate
CID 54374222
1-(2-nitro-4-octan-2-yloxyphenyl)ethanone
CID 104529829
dodecyl 4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 57113201
2-nitro-4-octan-2-yloxyphenol
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methyl 5-(bromomethyl)-2-chloro-4-nitrobenzoate
CID 171014313

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-nitro-4-octan-2-yloxybenzoate?
The IUPAC name of methyl 2-chloro-5-nitro-4-octan-2-yloxybenzoate (CID 57191657) is methyl 2-chloro-5-nitro-4-octan-2-yloxybenzoate.
What is the SMILES notation for methyl 2-chloro-5-nitro-4-octan-2-yloxybenzoate?
The canonical SMILES for methyl 2-chloro-5-nitro-4-octan-2-yloxybenzoate is CCCCCCC(C)Oc1cc(Cl)c(C(=O)OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-chloro-5-nitro-4-octan-2-yloxybenzoate?
The InChIKey is WACNALLWCRTUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO5/c1-4-5-6-7-8-11(2)23-15-10-13(17)12(16(19)22-3)9-14(15)18(20)21/h9-11H,4-8H2,1-3H3.
What are the key properties of methyl 2-chloro-5-nitro-4-octan-2-yloxybenzoate?
methyl 2-chloro-5-nitro-4-octan-2-yloxybenzoate has a molecular weight of 343.81 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-nitro-4-octan-2-yloxybenzoate is sourced from PubChem (CID 57191657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).