methyl 3-[(3-fluoro-5-methoxyphenyl)methylamino]-4-nitrobenzoate

C16H15FN2O5 — CID 133463031

IUPACmethyl 3-[(3-fluoro-5-methoxyphenyl)methylamino]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NCc2cc(F)cc(OC)c2)c1
InChIInChI=1S/C16H15FN2O5/c1-23-13-6-10(5-12(17)8-13)9-18-14-7-11(16(20)24-2)3-4-15(14)19(21)22/h3-8,18H,9H2,1-2H3
InChIKeyCKVBWMOQVYHXMJ-UHFFFAOYSA-N
MW334.30 g/mol
LogP3.14
Rot. Bonds6

About methyl 3-[(3-fluoro-5-methoxyphenyl)methylamino]-4-nitrobenzoate

methyl 3-[(3-fluoro-5-methoxyphenyl)methylamino]-4-nitrobenzoate (PubChem CID 133463031) has the molecular formula C16H15FN2O5 and a molecular weight of 334.30 g/mol. Its IUPAC name is methyl 3-[(3-fluoro-5-methoxyphenyl)methylamino]-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[(3-fluoro-5-methoxyphenyl)methylamino]-4-nitrobenzoate
PubChem CID133463031
Molecular FormulaC16H15FN2O5
Molecular Weight334.30 g/mol
Exact Mass334.10
IUPAC Namemethyl 3-[(3-fluoro-5-methoxyphenyl)methylamino]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NCc2cc(F)cc(OC)c2)c1
InChIInChI=1S/C16H15FN2O5/c1-23-13-6-10(5-12(17)8-13)9-18-14-7-11(16(20)24-2)3-4-15(14)19(21)22/h3-8,18H,9H2,1-2H3
InChIKeyCKVBWMOQVYHXMJ-UHFFFAOYSA-N
XLogP3.14
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-fluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 62377280
methyl 4-nitro-3-(1,3-thiazol-5-ylmethylamino)benzoate
CID 104577397
N-[(3-fluoro-5-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 122158489
methyl 3-(3-aminopropylamino)-4-nitrobenzoate
CID 67235731
methyl 3-(3-methoxypropylamino)-4-nitrobenzoate
CID 66786483
methyl 4-chloro-3-[(3-chloro-5-fluorophenyl)methylamino]benzoate
CID 114452449
methyl 6-[(3,5-difluorophenyl)methylamino]-5-nitropyridine-3-carboxylate
CID 24903377
methyl 3-[(3-chloro-5-fluorophenyl)methylamino]-4-methylbenzoate
CID 114452355
methyl 4-nitro-3-(thietan-3-ylmethylamino)benzoate
CID 178135764
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-nitrobenzoate
CID 147159057
methyl 3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-4-nitrobenzoate
CID 114749614

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-fluoro-5-methoxyphenyl)methylamino]-4-nitrobenzoate?
The IUPAC name of methyl 3-[(3-fluoro-5-methoxyphenyl)methylamino]-4-nitrobenzoate (CID 133463031) is methyl 3-[(3-fluoro-5-methoxyphenyl)methylamino]-4-nitrobenzoate.
What is the SMILES notation for methyl 3-[(3-fluoro-5-methoxyphenyl)methylamino]-4-nitrobenzoate?
The canonical SMILES for methyl 3-[(3-fluoro-5-methoxyphenyl)methylamino]-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])c(NCc2cc(F)cc(OC)c2)c1.
What is the InChIKey of methyl 3-[(3-fluoro-5-methoxyphenyl)methylamino]-4-nitrobenzoate?
The InChIKey is CKVBWMOQVYHXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O5/c1-23-13-6-10(5-12(17)8-13)9-18-14-7-11(16(20)24-2)3-4-15(14)19(21)22/h3-8,18H,9H2,1-2H3.
What are the key properties of methyl 3-[(3-fluoro-5-methoxyphenyl)methylamino]-4-nitrobenzoate?
methyl 3-[(3-fluoro-5-methoxyphenyl)methylamino]-4-nitrobenzoate has a molecular weight of 334.30 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-fluoro-5-methoxyphenyl)methylamino]-4-nitrobenzoate is sourced from PubChem (CID 133463031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).