methyl 4-methoxy-3-nitrobenzoate

C9H9NO5 — CID 602104

IUPACmethyl 4-methoxy-3-nitrobenzoate
SMILESCOC(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9NO5/c1-14-8-4-3-6(9(11)15-2)5-7(8)10(12)13/h3-5H,1-2H3
InChIKeyZUZYMTBOKNSYEB-UHFFFAOYSA-N
MW211.17 g/mol
LogP1.39
Rot. Bonds3

About methyl 4-methoxy-3-nitrobenzoate

methyl 4-methoxy-3-nitrobenzoate (PubChem CID 602104) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is methyl 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-methoxy-3-nitrobenzoate
PubChem CID602104
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Namemethyl 4-methoxy-3-nitrobenzoate
SMILESCOC(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9NO5/c1-14-8-4-3-6(9(11)15-2)5-7(8)10(12)13/h3-5H,1-2H3
InChIKeyZUZYMTBOKNSYEB-UHFFFAOYSA-N
XLogP1.39
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 51.39
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

Benzoic acid, 4-hydroxy-3-nitro-, methyl ester
CID 66835
4-Methoxy-3-nitrobenzoic acid
CID 66640
4-Hydroxy-3-nitrobenzoic acid
CID 12033
Benzamide, 4-methoxy-3-nitro-
CID 82603
(3-Chlorophenyl)(4-methoxy-3-nitrophenyl)methanone
CID 736109
Methyl 5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxylate
CID 1626744
4-(4-Nitrophenoxy)benzoic acid
CID 292066
2-Nitrophenyl benzoate
CID 294244
4-Ethoxy-3-nitrobenzoic acid
CID 679478
3-Amino-4-methoxybenzoic acid
CID 17823
Benzoic acid, 4-hydroxy-3-nitro-, ethyl ester
CID 87895
4-Methoxy-3-nitrobenzaldehyde
CID 700608

Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-3-nitrobenzoate?
The IUPAC name of methyl 4-methoxy-3-nitrobenzoate (CID 602104) is methyl 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for methyl 4-methoxy-3-nitrobenzoate?
The canonical SMILES for methyl 4-methoxy-3-nitrobenzoate is COC(=O)c1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-methoxy-3-nitrobenzoate?
The InChIKey is ZUZYMTBOKNSYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5/c1-14-8-4-3-6(9(11)15-2)5-7(8)10(12)13/h3-5H,1-2H3.
What are the key properties of methyl 4-methoxy-3-nitrobenzoate?
methyl 4-methoxy-3-nitrobenzoate has a molecular weight of 211.17 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 602104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).