methyl 3-[(4-nitrophenyl)methyl]benzoate

C15H13NO4 — CID 58869357

IUPACmethyl 3-[(4-nitrophenyl)methyl]benzoate
SMILESCOC(=O)c1cccc(Cc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H13NO4/c1-20-15(17)13-4-2-3-12(10-13)9-11-5-7-14(8-6-11)16(18)19/h2-8,10H,9H2,1H3
InChIKeyNHUCCLWCNRQHJA-UHFFFAOYSA-N
MW271.27 g/mol
LogP2.97
Rot. Bonds4

About methyl 3-[(4-nitrophenyl)methyl]benzoate

methyl 3-[(4-nitrophenyl)methyl]benzoate (PubChem CID 58869357) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is methyl 3-[(4-nitrophenyl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-nitrophenyl)methyl]benzoate
PubChem CID58869357
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Namemethyl 3-[(4-nitrophenyl)methyl]benzoate
SMILESCOC(=O)c1cccc(Cc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H13NO4/c1-20-15(17)13-4-2-3-12(10-13)9-11-5-7-14(8-6-11)16(18)19/h2-8,10H,9H2,1H3
InChIKeyNHUCCLWCNRQHJA-UHFFFAOYSA-N
XLogP2.97
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[2-(4-nitrophenoxy)ethyl]benzoate
CID 177135212
methyl 3-[(5-nitro-2-propan-2-ylphenyl)methyl]benzoate
CID 25216358
N-(2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]benzamide
CID 70867899
ethane;methyl 3-nitrobenzoate
CID 166455377
methyl 3-[(4-nitrophenyl)methylsulfonylcarbamoyl]benzoate
CID 55823846
3-O-(2,4-dinitrophenyl) 1-O-methyl benzene-1,3-dicarboxylate
CID 175233348
methyl 3-[(4-nitrophenyl)carbamoyl]benzoate
CID 17175216
1,3-dinitrobenzene;methyl benzoate
CID 174443884
methyl 3-nitrobenzoate;sulfuryl dichloride
CID 160807486
3-[(4-nitrophenyl)methyl]-N-pyridin-3-ylbenzamide
CID 70867896
1-tert-butyl-3-[(4-nitrophenyl)methyl]benzene
CID 163584645
5-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxylic acid
CID 59058024

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-nitrophenyl)methyl]benzoate?
The IUPAC name of methyl 3-[(4-nitrophenyl)methyl]benzoate (CID 58869357) is methyl 3-[(4-nitrophenyl)methyl]benzoate.
What is the SMILES notation for methyl 3-[(4-nitrophenyl)methyl]benzoate?
The canonical SMILES for methyl 3-[(4-nitrophenyl)methyl]benzoate is COC(=O)c1cccc(Cc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of methyl 3-[(4-nitrophenyl)methyl]benzoate?
The InChIKey is NHUCCLWCNRQHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c1-20-15(17)13-4-2-3-12(10-13)9-11-5-7-14(8-6-11)16(18)19/h2-8,10H,9H2,1H3.
What are the key properties of methyl 3-[(4-nitrophenyl)methyl]benzoate?
methyl 3-[(4-nitrophenyl)methyl]benzoate has a molecular weight of 271.27 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-nitrophenyl)methyl]benzoate is sourced from PubChem (CID 58869357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).