(3-methoxy-4-nitrophenyl)methyl benzoate

C15H13NO5 — CID 91703646

IUPAC(3-methoxy-4-nitrophenyl)methyl benzoate
SMILESCOc1cc(COC(=O)c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H13NO5/c1-20-14-9-11(7-8-13(14)16(18)19)10-21-15(17)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyBQFZSJMXRGHNMU-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.96
Rot. Bonds5

About (3-methoxy-4-nitrophenyl)methyl benzoate

(3-methoxy-4-nitrophenyl)methyl benzoate (PubChem CID 91703646) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is (3-methoxy-4-nitrophenyl)methyl benzoate.

Molecular Properties

Compound Name(3-methoxy-4-nitrophenyl)methyl benzoate
PubChem CID91703646
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name(3-methoxy-4-nitrophenyl)methyl benzoate
SMILESCOc1cc(COC(=O)c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H13NO5/c1-20-14-9-11(7-8-13(14)16(18)19)10-21-15(17)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyBQFZSJMXRGHNMU-UHFFFAOYSA-N
XLogP2.96
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.96
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

(3-methoxy-4-nitrophenyl)methyl acetate
CID 91727983
2-(3-methoxy-4-nitrophenyl)-1-phenylethanone
CID 63676279
benzyl-[(3-methoxy-4-nitrophenyl)methyl]carbamic acid
CID 22046354
(4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 1262494
(3-methoxy-4-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91703794
2-[4-[(3-methoxy-4-nitrophenyl)methoxycarbonyl-methylamino]phenyl]acetic acid
CID 10523430
1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one
CID 55233556
(3-methoxy-4-nitrophenyl)methyl formate
CID 54421390
(4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 18280819
(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 2454256
N-[(3-methoxy-4-nitrophenyl)methyl]-N-methyl-1-phenylmethanamine
CID 22046408
(3-methoxycarbonylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 957248

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4-nitrophenyl)methyl benzoate?
The IUPAC name of (3-methoxy-4-nitrophenyl)methyl benzoate (CID 91703646) is (3-methoxy-4-nitrophenyl)methyl benzoate.
What is the SMILES notation for (3-methoxy-4-nitrophenyl)methyl benzoate?
The canonical SMILES for (3-methoxy-4-nitrophenyl)methyl benzoate is COc1cc(COC(=O)c2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of (3-methoxy-4-nitrophenyl)methyl benzoate?
The InChIKey is BQFZSJMXRGHNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-20-14-9-11(7-8-13(14)16(18)19)10-21-15(17)12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of (3-methoxy-4-nitrophenyl)methyl benzoate?
(3-methoxy-4-nitrophenyl)methyl benzoate has a molecular weight of 287.27 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-4-nitrophenyl)methyl benzoate is sourced from PubChem (CID 91703646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).