methyl 4-amino-2,5-difluorobenzoate;methyl 5-methoxy-2-methyl-4-nitrobenzoate

C18H18F2N2O7 — CID 159450517

IUPACmethyl 4-amino-2,5-difluorobenzoate;methyl 5-methoxy-2-methyl-4-nitrobenzoate
SMILESCOC(=O)c1cc(F)c(N)cc1F.COC(=O)c1cc(OC)c([N+](=O)[O-])cc1C
InChIInChI=1S/C10H11NO5.C8H7F2NO2/c1-6-4-8(11(13)14)9(15-2)5-7(6)10(12)16-3;1-13-8(12)4-2-6(10)7(11)3-5(4)9/h4-5H,1-3H3;2-3H,11H2,1H3
InChIKeyLTHUTOIWKQITGR-UHFFFAOYSA-N
MW412.35 g/mol
LogP3.03
Rot. Bonds4

About methyl 4-amino-2,5-difluorobenzoate;methyl 5-methoxy-2-methyl-4-nitrobenzoate

methyl 4-amino-2,5-difluorobenzoate;methyl 5-methoxy-2-methyl-4-nitrobenzoate (PubChem CID 159450517) has the molecular formula C18H18F2N2O7 and a molecular weight of 412.35 g/mol. Its IUPAC name is methyl 4-amino-2,5-difluorobenzoate;methyl 5-methoxy-2-methyl-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-amino-2,5-difluorobenzoate;methyl 5-methoxy-2-methyl-4-nitrobenzoate
PubChem CID159450517
Molecular FormulaC18H18F2N2O7
Molecular Weight412.35 g/mol
Exact Mass412.11
IUPAC Namemethyl 4-amino-2,5-difluorobenzoate;methyl 5-methoxy-2-methyl-4-nitrobenzoate
SMILESCOC(=O)c1cc(F)c(N)cc1F.COC(=O)c1cc(OC)c([N+](=O)[O-])cc1C
InChIInChI=1S/C10H11NO5.C8H7F2NO2/c1-6-4-8(11(13)14)9(15-2)5-7(6)10(12)16-3;1-13-8(12)4-2-6(10)7(11)3-5(4)9/h4-5H,1-3H3;2-3H,11H2,1H3
InChIKeyLTHUTOIWKQITGR-UHFFFAOYSA-N
XLogP3.03
TPSA130.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
methane;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-nitrobenzoate
CID 157070624
methyl 2-hydroxy-5-methoxy-4-nitrobenzoate
CID 165356318
methane;methanol;methyl 2-amino-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate
CID 159064098
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
methyl 2-fluoro-4,5-dimethoxybenzoate
CID 86155175
methyl 2-hydroxy-4-methoxy-5-nitrobenzoate
CID 71669123
methyl 5-butoxy-2-fluoro-4-nitrobenzoate
CID 113442855
methyl 2-fluoro-4-nitro-5-phenoxybenzoate
CID 104699136
1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
CID 10583662
methyl 2-fluoro-4-nitro-5-sulfanylbenzoate
CID 104700206
methyl 2,4-diamino-5-fluorobenzoate
CID 171030778

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2,5-difluorobenzoate;methyl 5-methoxy-2-methyl-4-nitrobenzoate?
The IUPAC name of methyl 4-amino-2,5-difluorobenzoate;methyl 5-methoxy-2-methyl-4-nitrobenzoate (CID 159450517) is methyl 4-amino-2,5-difluorobenzoate;methyl 5-methoxy-2-methyl-4-nitrobenzoate.
What is the SMILES notation for methyl 4-amino-2,5-difluorobenzoate;methyl 5-methoxy-2-methyl-4-nitrobenzoate?
The canonical SMILES for methyl 4-amino-2,5-difluorobenzoate;methyl 5-methoxy-2-methyl-4-nitrobenzoate is COC(=O)c1cc(F)c(N)cc1F.COC(=O)c1cc(OC)c([N+](=O)[O-])cc1C.
What is the InChIKey of methyl 4-amino-2,5-difluorobenzoate;methyl 5-methoxy-2-methyl-4-nitrobenzoate?
The InChIKey is LTHUTOIWKQITGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5.C8H7F2NO2/c1-6-4-8(11(13)14)9(15-2)5-7(6)10(12)16-3;1-13-8(12)4-2-6(10)7(11)3-5(4)9/h4-5H,1-3H3;2-3H,11H2,1H3.
What are the key properties of methyl 4-amino-2,5-difluorobenzoate;methyl 5-methoxy-2-methyl-4-nitrobenzoate?
methyl 4-amino-2,5-difluorobenzoate;methyl 5-methoxy-2-methyl-4-nitrobenzoate has a molecular weight of 412.35 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2,5-difluorobenzoate;methyl 5-methoxy-2-methyl-4-nitrobenzoate is sourced from PubChem (CID 159450517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).