methyl 2-[(4-chlorophenyl)methoxy]-5-nitrobenzoate

C15H12ClNO5 — CID 91681746

IUPACmethyl 2-[(4-chlorophenyl)methoxy]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C15H12ClNO5/c1-21-15(18)13-8-12(17(19)20)6-7-14(13)22-9-10-2-4-11(16)5-3-10/h2-8H,9H2,1H3
InChIKeyNRZFNZSRIRIARJ-UHFFFAOYSA-N
MW321.72 g/mol
LogP3.61
Rot. Bonds5

About methyl 2-[(4-chlorophenyl)methoxy]-5-nitrobenzoate

methyl 2-[(4-chlorophenyl)methoxy]-5-nitrobenzoate (PubChem CID 91681746) has the molecular formula C15H12ClNO5 and a molecular weight of 321.72 g/mol. Its IUPAC name is methyl 2-[(4-chlorophenyl)methoxy]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorophenyl)methoxy]-5-nitrobenzoate
PubChem CID91681746
Molecular FormulaC15H12ClNO5
Molecular Weight321.72 g/mol
Exact Mass321.04
IUPAC Namemethyl 2-[(4-chlorophenyl)methoxy]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C15H12ClNO5/c1-21-15(18)13-8-12(17(19)20)6-7-14(13)22-9-10-2-4-11(16)5-3-10/h2-8H,9H2,1H3
InChIKeyNRZFNZSRIRIARJ-UHFFFAOYSA-N
XLogP3.61
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[(2-chlorophenyl)methoxy]-5-nitrobenzoate
CID 91681745
methyl 5-amino-2-[(4-chlorophenyl)methoxy]benzoate
CID 65126151
2-chloro-1-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 66921922
1-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]-N-methylmethanamine
CID 60888633
2-[(4-chlorophenyl)methoxy]-5-nitroaniline
CID 65127132
methyl 2-(4-chlorophenyl)-5-nitrobenzoate
CID 69324152
2-[(4-chlorophenyl)methoxy]-4-nitroaniline
CID 15181471
N-(2-chloro-4-nitrophenyl)-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide
CID 2896964
1-bromo-2-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 25235957
(4-chlorophenyl)methyl 2-hydroxy-5-nitrobenzoate
CID 3482319
methyl 5-chloro-2-(3,5-dinitrobenzoyl)oxybenzoate
CID 28587997
4-chloro-2-[(4-nitrophenyl)methoxy]benzoic acid
CID 45418753

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorophenyl)methoxy]-5-nitrobenzoate?
The IUPAC name of methyl 2-[(4-chlorophenyl)methoxy]-5-nitrobenzoate (CID 91681746) is methyl 2-[(4-chlorophenyl)methoxy]-5-nitrobenzoate.
What is the SMILES notation for methyl 2-[(4-chlorophenyl)methoxy]-5-nitrobenzoate?
The canonical SMILES for methyl 2-[(4-chlorophenyl)methoxy]-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[(4-chlorophenyl)methoxy]-5-nitrobenzoate?
The InChIKey is NRZFNZSRIRIARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO5/c1-21-15(18)13-8-12(17(19)20)6-7-14(13)22-9-10-2-4-11(16)5-3-10/h2-8H,9H2,1H3.
What are the key properties of methyl 2-[(4-chlorophenyl)methoxy]-5-nitrobenzoate?
methyl 2-[(4-chlorophenyl)methoxy]-5-nitrobenzoate has a molecular weight of 321.72 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorophenyl)methoxy]-5-nitrobenzoate is sourced from PubChem (CID 91681746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).