(2-chloro-6-fluorophenyl)methyl 4-(methylamino)-3-nitrobenzoate

C15H12ClFN2O4 — CID 18274690

IUPAC(2-chloro-6-fluorophenyl)methyl 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCc2c(F)cccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClFN2O4/c1-18-13-6-5-9(7-14(13)19(21)22)15(20)23-8-10-11(16)3-2-4-12(10)17/h2-7,18H,8H2,1H3
InChIKeyMYQVCWKBTUJILF-UHFFFAOYSA-N
MW338.72 g/mol
LogP3.79
Rot. Bonds5

About (2-chloro-6-fluorophenyl)methyl 4-(methylamino)-3-nitrobenzoate

(2-chloro-6-fluorophenyl)methyl 4-(methylamino)-3-nitrobenzoate (PubChem CID 18274690) has the molecular formula C15H12ClFN2O4 and a molecular weight of 338.72 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 4-(methylamino)-3-nitrobenzoate
PubChem CID18274690
Molecular FormulaC15H12ClFN2O4
Molecular Weight338.72 g/mol
Exact Mass338.05
IUPAC Name(2-chloro-6-fluorophenyl)methyl 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCc2c(F)cccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClFN2O4/c1-18-13-6-5-9(7-14(13)19(21)22)15(20)23-8-10-11(16)3-2-4-12(10)17/h2-7,18H,8H2,1H3
InChIKeyMYQVCWKBTUJILF-UHFFFAOYSA-N
XLogP3.79
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.72
LogP ≤ 53.79
H-Bond Donors ≤ 51
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'}

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Related Compounds

(2,6-dichlorophenyl)methyl 4-amino-3-nitrobenzoate
CID 4651314
2-(2-fluorophenoxy)ethyl 4-(methylamino)-3-nitrobenzoate
CID 7650660
(2-chloro-6-fluorophenyl)methyl 5-chloro-2-nitrobenzoate
CID 2602590
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262490
pyridin-2-ylmethyl 4-(methylamino)-3-nitrobenzoate
CID 46558384
(2-chloro-6-fluorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665527
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 28601942
phenacyl 4-(methylamino)-3-nitrobenzoate
CID 7262528
N'-(4-chlorobenzoyl)-4-(methylamino)-3-nitrobenzohydrazide
CID 9431711
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7257365
(2-chloro-6-fluorophenyl)methyl 5-nitrofuran-2-carboxylate
CID 2418183
(2-chloro-6-fluorophenyl)methyl 4-(propan-2-ylsulfamoyl)benzoate
CID 55475796

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 4-(methylamino)-3-nitrobenzoate (CID 18274690) is (2-chloro-6-fluorophenyl)methyl 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 4-(methylamino)-3-nitrobenzoate is CNc1ccc(C(=O)OCc2c(F)cccc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 4-(methylamino)-3-nitrobenzoate?
The InChIKey is MYQVCWKBTUJILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O4/c1-18-13-6-5-9(7-14(13)19(21)22)15(20)23-8-10-11(16)3-2-4-12(10)17/h2-7,18H,8H2,1H3.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 4-(methylamino)-3-nitrobenzoate?
(2-chloro-6-fluorophenyl)methyl 4-(methylamino)-3-nitrobenzoate has a molecular weight of 338.72 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 18274690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).