3-methoxy-2-nitro-6-phenylmethoxybenzoyl chloride

C15H12ClNO5 — CID 71322915

IUPAC3-methoxy-2-nitro-6-phenylmethoxybenzoyl chloride
SMILESCOc1ccc(OCc2ccccc2)c(C(=O)Cl)c1[N+](=O)[O-]
InChIInChI=1S/C15H12ClNO5/c1-21-12-8-7-11(13(15(16)18)14(12)17(19)20)22-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyHQVHENIZJIRTFE-UHFFFAOYSA-N
MW321.72 g/mol
LogP3.56
Rot. Bonds6

About 3-methoxy-2-nitro-6-phenylmethoxybenzoyl chloride

3-methoxy-2-nitro-6-phenylmethoxybenzoyl chloride (PubChem CID 71322915) has the molecular formula C15H12ClNO5 and a molecular weight of 321.72 g/mol. Its IUPAC name is 3-methoxy-2-nitro-6-phenylmethoxybenzoyl chloride.

Molecular Properties

Compound Name3-methoxy-2-nitro-6-phenylmethoxybenzoyl chloride
PubChem CID71322915
Molecular FormulaC15H12ClNO5
Molecular Weight321.72 g/mol
Exact Mass321.04
IUPAC Name3-methoxy-2-nitro-6-phenylmethoxybenzoyl chloride
SMILESCOc1ccc(OCc2ccccc2)c(C(=O)Cl)c1[N+](=O)[O-]
InChIInChI=1S/C15H12ClNO5/c1-21-12-8-7-11(13(15(16)18)14(12)17(19)20)22-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyHQVHENIZJIRTFE-UHFFFAOYSA-N
XLogP3.56
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', '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

5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride
CID 12506411
3-cyano-6-methoxy-2-nitrobenzoyl chloride
CID 171027372
1-(3-bromo-2-nitro-4-phenylmethoxyphenyl)ethanone
CID 91863246
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 2454256
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
N-[(3-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]methanimine
CID 129194478
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-methyl-2-nitrobenzamide
CID 27865742
3-methoxy-2-phenylmethoxybenzoyl chloride
CID 22736875
1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 26054490
1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline
CID 159845208
3-hydroxy-4-methoxy-2-nitrobenzoic acid
CID 12954168

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-nitro-6-phenylmethoxybenzoyl chloride?
The IUPAC name of 3-methoxy-2-nitro-6-phenylmethoxybenzoyl chloride (CID 71322915) is 3-methoxy-2-nitro-6-phenylmethoxybenzoyl chloride.
What is the SMILES notation for 3-methoxy-2-nitro-6-phenylmethoxybenzoyl chloride?
The canonical SMILES for 3-methoxy-2-nitro-6-phenylmethoxybenzoyl chloride is COc1ccc(OCc2ccccc2)c(C(=O)Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-methoxy-2-nitro-6-phenylmethoxybenzoyl chloride?
The InChIKey is HQVHENIZJIRTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO5/c1-21-12-8-7-11(13(15(16)18)14(12)17(19)20)22-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3.
What are the key properties of 3-methoxy-2-nitro-6-phenylmethoxybenzoyl chloride?
3-methoxy-2-nitro-6-phenylmethoxybenzoyl chloride has a molecular weight of 321.72 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-nitro-6-phenylmethoxybenzoyl chloride is sourced from PubChem (CID 71322915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).