2-amino-N-cyclopropyl-N-ethyl-6-fluoro-3-nitrobenzamide

C12H14FN3O3 — CID 107122923

IUPAC2-amino-N-cyclopropyl-N-ethyl-6-fluoro-3-nitrobenzamide
SMILESCCN(C(=O)c1c(F)ccc([N+](=O)[O-])c1N)C1CC1
InChIInChI=1S/C12H14FN3O3/c1-2-15(7-3-4-7)12(17)10-8(13)5-6-9(11(10)14)16(18)19/h5-7H,2-4,14H2,1H3
InChIKeyXPEPDLAOVKJXAS-UHFFFAOYSA-N
MW267.26 g/mol
LogP1.94
Rot. Bonds4

About 2-amino-N-cyclopropyl-N-ethyl-6-fluoro-3-nitrobenzamide

2-amino-N-cyclopropyl-N-ethyl-6-fluoro-3-nitrobenzamide (PubChem CID 107122923) has the molecular formula C12H14FN3O3 and a molecular weight of 267.26 g/mol. Its IUPAC name is 2-amino-N-cyclopropyl-N-ethyl-6-fluoro-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-cyclopropyl-N-ethyl-6-fluoro-3-nitrobenzamide
PubChem CID107122923
Molecular FormulaC12H14FN3O3
Molecular Weight267.26 g/mol
Exact Mass267.10
IUPAC Name2-amino-N-cyclopropyl-N-ethyl-6-fluoro-3-nitrobenzamide
SMILESCCN(C(=O)c1c(F)ccc([N+](=O)[O-])c1N)C1CC1
InChIInChI=1S/C12H14FN3O3/c1-2-15(7-3-4-7)12(17)10-8(13)5-6-9(11(10)14)16(18)19/h5-7H,2-4,14H2,1H3
InChIKeyXPEPDLAOVKJXAS-UHFFFAOYSA-N
XLogP1.94
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-cyclopentyl-N-ethyl-2,6-difluoro-3-nitrobenzamide
CID 107121802
2-amino-N-cyclohexyl-6-fluoro-N-methyl-3-nitrobenzamide
CID 107122880
N-ethyl-2,6-difluoro-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 79759439
2-amino-N-(1-cyclopropylethyl)-6-fluoro-N-methyl-3-nitrobenzamide
CID 107122979
2-amino-N-ethyl-6-fluoro-N-(2-methylpropyl)-3-nitrobenzamide
CID 107122928
2-amino-6-fluoro-3-nitro-N-propan-2-yl-N-propylbenzamide
CID 107122932
3-amino-N-cyclopropyl-N-ethyl-4-nitrobenzamide
CID 62683042
N-cyclopentyl-N-ethyl-3-fluoro-4-nitrobenzamide
CID 62680746
2-amino-6-fluoro-N-(3-methoxypropyl)-N-methyl-3-nitrobenzamide
CID 107123144
N-cyclopropyl-N-ethyl-2-fluoro-5-nitrobenzamide
CID 43377587
(2-amino-6-fluoro-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 107122808
2-amino-N-(2-ethylbutyl)-6-fluoro-3-nitrobenzamide
CID 107123381

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-cyclopropyl-N-ethyl-6-fluoro-3-nitrobenzamide?
The IUPAC name of 2-amino-N-cyclopropyl-N-ethyl-6-fluoro-3-nitrobenzamide (CID 107122923) is 2-amino-N-cyclopropyl-N-ethyl-6-fluoro-3-nitrobenzamide.
What is the SMILES notation for 2-amino-N-cyclopropyl-N-ethyl-6-fluoro-3-nitrobenzamide?
The canonical SMILES for 2-amino-N-cyclopropyl-N-ethyl-6-fluoro-3-nitrobenzamide is CCN(C(=O)c1c(F)ccc([N+](=O)[O-])c1N)C1CC1.
What is the InChIKey of 2-amino-N-cyclopropyl-N-ethyl-6-fluoro-3-nitrobenzamide?
The InChIKey is XPEPDLAOVKJXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O3/c1-2-15(7-3-4-7)12(17)10-8(13)5-6-9(11(10)14)16(18)19/h5-7H,2-4,14H2,1H3.
What are the key properties of 2-amino-N-cyclopropyl-N-ethyl-6-fluoro-3-nitrobenzamide?
2-amino-N-cyclopropyl-N-ethyl-6-fluoro-3-nitrobenzamide has a molecular weight of 267.26 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-cyclopropyl-N-ethyl-6-fluoro-3-nitrobenzamide is sourced from PubChem (CID 107122923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).