[2-(difluoromethoxy)phenyl]methyl 2-methyl-6-nitrobenzoate

C16H13F2NO5 — CID 18166530

IUPAC[2-(difluoromethoxy)phenyl]methyl 2-methyl-6-nitrobenzoate
SMILESCc1cccc([N+](=O)[O-])c1C(=O)OCc1ccccc1OC(F)F
InChIInChI=1S/C16H13F2NO5/c1-10-5-4-7-12(19(21)22)14(10)15(20)23-9-11-6-2-3-8-13(11)24-16(17)18/h2-8,16H,9H2,1H3
InChIKeyKILDAWOYUFCIDT-UHFFFAOYSA-N
MW337.28 g/mol
LogP3.86
Rot. Bonds6

About [2-(difluoromethoxy)phenyl]methyl 2-methyl-6-nitrobenzoate

[2-(difluoromethoxy)phenyl]methyl 2-methyl-6-nitrobenzoate (PubChem CID 18166530) has the molecular formula C16H13F2NO5 and a molecular weight of 337.28 g/mol. Its IUPAC name is [2-(difluoromethoxy)phenyl]methyl 2-methyl-6-nitrobenzoate.

Molecular Properties

Compound Name[2-(difluoromethoxy)phenyl]methyl 2-methyl-6-nitrobenzoate
PubChem CID18166530
Molecular FormulaC16H13F2NO5
Molecular Weight337.28 g/mol
Exact Mass337.08
IUPAC Name[2-(difluoromethoxy)phenyl]methyl 2-methyl-6-nitrobenzoate
SMILESCc1cccc([N+](=O)[O-])c1C(=O)OCc1ccccc1OC(F)F
InChIInChI=1S/C16H13F2NO5/c1-10-5-4-7-12(19(21)22)14(10)15(20)23-9-11-6-2-3-8-13(11)24-16(17)18/h2-8,16H,9H2,1H3
InChIKeyKILDAWOYUFCIDT-UHFFFAOYSA-N
XLogP3.86
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.28
LogP ≤ 53.86
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'}

Analyze [2-(difluoromethoxy)phenyl]methyl 2-methyl-6-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[2-(difluoromethoxy)phenyl]methoxy]-3-methyl-2-nitrobenzene
CID 112828246
propyl 2-methyl-6-nitrobenzoate
CID 43416519
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33347261
(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate
CID 10472648
N-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-nitroaniline
CID 78883004
[2-(difluoromethoxy)phenyl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 16616742
[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-nitrobenzoate
CID 24585172
(2-phenoxyphenyl)methyl 2-methyl-3-nitrobenzoate
CID 7794848
[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate
CID 33350919
(1-amino-1-oxopropan-2-yl) 2-methyl-6-nitrobenzoate
CID 42925765
[(2R)-1-(methylamino)-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate
CID 33355015
(2-fluorophenyl)methyl 2-methyl-3-nitrobenzoate
CID 1263208

Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethoxy)phenyl]methyl 2-methyl-6-nitrobenzoate?
The IUPAC name of [2-(difluoromethoxy)phenyl]methyl 2-methyl-6-nitrobenzoate (CID 18166530) is [2-(difluoromethoxy)phenyl]methyl 2-methyl-6-nitrobenzoate.
What is the SMILES notation for [2-(difluoromethoxy)phenyl]methyl 2-methyl-6-nitrobenzoate?
The canonical SMILES for [2-(difluoromethoxy)phenyl]methyl 2-methyl-6-nitrobenzoate is Cc1cccc([N+](=O)[O-])c1C(=O)OCc1ccccc1OC(F)F.
What is the InChIKey of [2-(difluoromethoxy)phenyl]methyl 2-methyl-6-nitrobenzoate?
The InChIKey is KILDAWOYUFCIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO5/c1-10-5-4-7-12(19(21)22)14(10)15(20)23-9-11-6-2-3-8-13(11)24-16(17)18/h2-8,16H,9H2,1H3.
What are the key properties of [2-(difluoromethoxy)phenyl]methyl 2-methyl-6-nitrobenzoate?
[2-(difluoromethoxy)phenyl]methyl 2-methyl-6-nitrobenzoate has a molecular weight of 337.28 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethoxy)phenyl]methyl 2-methyl-6-nitrobenzoate is sourced from PubChem (CID 18166530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).