(2,6-dichlorophenyl)methyl 4-amino-3-nitrobenzoate

C14H10Cl2N2O4 — CID 4651314

IUPAC(2,6-dichlorophenyl)methyl 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OCc2c(Cl)cccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10Cl2N2O4/c15-10-2-1-3-11(16)9(10)7-22-14(19)8-4-5-12(17)13(6-8)18(20)21/h1-6H,7,17H2
InChIKeyFRGIMXHLDZTHEP-UHFFFAOYSA-N
MW341.15 g/mol
LogP3.84
Rot. Bonds4

About (2,6-dichlorophenyl)methyl 4-amino-3-nitrobenzoate

(2,6-dichlorophenyl)methyl 4-amino-3-nitrobenzoate (PubChem CID 4651314) has the molecular formula C14H10Cl2N2O4 and a molecular weight of 341.15 g/mol. Its IUPAC name is (2,6-dichlorophenyl)methyl 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name(2,6-dichlorophenyl)methyl 4-amino-3-nitrobenzoate
PubChem CID4651314
Molecular FormulaC14H10Cl2N2O4
Molecular Weight341.15 g/mol
Exact Mass340.00
IUPAC Name(2,6-dichlorophenyl)methyl 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OCc2c(Cl)cccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10Cl2N2O4/c15-10-2-1-3-11(16)9(10)7-22-14(19)8-4-5-12(17)13(6-8)18(20)21/h1-6H,7,17H2
InChIKeyFRGIMXHLDZTHEP-UHFFFAOYSA-N
XLogP3.84
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.15
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2,6-dichlorophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 7890013
(2-chloro-6-fluorophenyl)methyl 4-(methylamino)-3-nitrobenzoate
CID 18274690
(2,6-dichlorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665539
(4-methylphenyl)methyl 4-amino-3-nitrobenzoate
CID 7569723
4-amino-N-(2,6-dichlorophenyl)-3-nitrobenzamide
CID 25140841
(2-chlorophenyl)methyl 4-methyl-3-nitrobenzoate
CID 2628635
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781704
[2-(tert-butylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781473
pentyl 4-amino-3-nitrobenzoate
CID 14047496
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781616
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781603
(2,6-dichlorophenyl)methyl 3,4-dimethoxybenzoate
CID 925956

Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl)methyl 4-amino-3-nitrobenzoate?
The IUPAC name of (2,6-dichlorophenyl)methyl 4-amino-3-nitrobenzoate (CID 4651314) is (2,6-dichlorophenyl)methyl 4-amino-3-nitrobenzoate.
What is the SMILES notation for (2,6-dichlorophenyl)methyl 4-amino-3-nitrobenzoate?
The canonical SMILES for (2,6-dichlorophenyl)methyl 4-amino-3-nitrobenzoate is Nc1ccc(C(=O)OCc2c(Cl)cccc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of (2,6-dichlorophenyl)methyl 4-amino-3-nitrobenzoate?
The InChIKey is FRGIMXHLDZTHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N2O4/c15-10-2-1-3-11(16)9(10)7-22-14(19)8-4-5-12(17)13(6-8)18(20)21/h1-6H,7,17H2.
What are the key properties of (2,6-dichlorophenyl)methyl 4-amino-3-nitrobenzoate?
(2,6-dichlorophenyl)methyl 4-amino-3-nitrobenzoate has a molecular weight of 341.15 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl)methyl 4-amino-3-nitrobenzoate is sourced from PubChem (CID 4651314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).