(3-fluorophenyl)methyl 2-amino-5-nitrobenzoate

C14H11FN2O4 — CID 17487524

IUPAC(3-fluorophenyl)methyl 2-amino-5-nitrobenzoate
SMILESNc1ccc([N+](=O)[O-])cc1C(=O)OCc1cccc(F)c1
InChIInChI=1S/C14H11FN2O4/c15-10-3-1-2-9(6-10)8-21-14(18)12-7-11(17(19)20)4-5-13(12)16/h1-7H,8,16H2
InChIKeyONMHOHAKXQNLHL-UHFFFAOYSA-N
MW290.25 g/mol
LogP2.67
Rot. Bonds4

About (3-fluorophenyl)methyl 2-amino-5-nitrobenzoate

(3-fluorophenyl)methyl 2-amino-5-nitrobenzoate (PubChem CID 17487524) has the molecular formula C14H11FN2O4 and a molecular weight of 290.25 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 2-amino-5-nitrobenzoate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 2-amino-5-nitrobenzoate
PubChem CID17487524
Molecular FormulaC14H11FN2O4
Molecular Weight290.25 g/mol
Exact Mass290.07
IUPAC Name(3-fluorophenyl)methyl 2-amino-5-nitrobenzoate
SMILESNc1ccc([N+](=O)[O-])cc1C(=O)OCc1cccc(F)c1
InChIInChI=1S/C14H11FN2O4/c15-10-3-1-2-9(6-10)8-21-14(18)12-7-11(17(19)20)4-5-13(12)16/h1-7H,8,16H2
InChIKeyONMHOHAKXQNLHL-UHFFFAOYSA-N
XLogP2.67
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 52.67
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

ethyl 2-[(3-fluorophenyl)methoxy]-5-nitrobenzoate
CID 170872010
(3-fluorophenyl)methyl 2-amino-4-fluorobenzoate
CID 52562632
(3-fluorophenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 43012370
(3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814405
(3-fluorophenyl)methyl 2-bromo-5-fluorobenzoate
CID 55404850
[2-(trifluoromethyl)phenyl]methyl 2-amino-5-nitrobenzoate
CID 24527323
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990272
5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid
CID 137455752
(3-fluorophenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676068
[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990288
(3-methylphenyl)methyl 2-chloro-4-nitrobenzoate
CID 7722284
[2-(benzylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990287

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 2-amino-5-nitrobenzoate?
The IUPAC name of (3-fluorophenyl)methyl 2-amino-5-nitrobenzoate (CID 17487524) is (3-fluorophenyl)methyl 2-amino-5-nitrobenzoate.
What is the SMILES notation for (3-fluorophenyl)methyl 2-amino-5-nitrobenzoate?
The canonical SMILES for (3-fluorophenyl)methyl 2-amino-5-nitrobenzoate is Nc1ccc([N+](=O)[O-])cc1C(=O)OCc1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl)methyl 2-amino-5-nitrobenzoate?
The InChIKey is ONMHOHAKXQNLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O4/c15-10-3-1-2-9(6-10)8-21-14(18)12-7-11(17(19)20)4-5-13(12)16/h1-7H,8,16H2.
What are the key properties of (3-fluorophenyl)methyl 2-amino-5-nitrobenzoate?
(3-fluorophenyl)methyl 2-amino-5-nitrobenzoate has a molecular weight of 290.25 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 2-amino-5-nitrobenzoate is sourced from PubChem (CID 17487524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).