tert-butyl 2-chloro-4-(2-nitroanilino)benzoate

C17H17ClN2O4 — CID 144826964

IUPACtert-butyl 2-chloro-4-(2-nitroanilino)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Nc2ccccc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H17ClN2O4/c1-17(2,3)24-16(21)12-9-8-11(10-13(12)18)19-14-6-4-5-7-15(14)20(22)23/h4-10,19H,1-3H3
InChIKeyWUQDWSYCUFAJSM-UHFFFAOYSA-N
MW348.79 g/mol
LogP4.95
Rot. Bonds4

About tert-butyl 2-chloro-4-(2-nitroanilino)benzoate

tert-butyl 2-chloro-4-(2-nitroanilino)benzoate (PubChem CID 144826964) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-(2-nitroanilino)benzoate.

Molecular Properties

Compound Nametert-butyl 2-chloro-4-(2-nitroanilino)benzoate
PubChem CID144826964
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC Nametert-butyl 2-chloro-4-(2-nitroanilino)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Nc2ccccc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H17ClN2O4/c1-17(2,3)24-16(21)12-9-8-11(10-13(12)18)19-14-6-4-5-7-15(14)20(22)23/h4-10,19H,1-3H3
InChIKeyWUQDWSYCUFAJSM-UHFFFAOYSA-N
XLogP4.95
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 54.95
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-chloro-4-(2-nitroanilino)benzoic acid
CID 61399202
3-chloro-4-methyl-N-(2-nitrophenyl)aniline
CID 12710588
tert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-nitrobenzoate
CID 135323556
[2-chloro-4-(2-nitroanilino)phenyl]-(1-methylpyrrol-2-yl)methanethione
CID 10156089
tert-butyl 2-nitrobenzoate;ethane
CID 142865512
[2-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(2-nitroanilino)phenyl]methanone
CID 18358094
(2-chlorophenyl)-[4-(2-nitroanilino)phenyl]methanone
CID 18358103
tert-butyl 2-(4-fluoroanilino)-4-nitrobenzoate
CID 68965268
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508353
tert-butyl 2,4-dichloro-3-nitrobenzoate
CID 177149352
3,4-difluoro-N-(2-nitrophenyl)aniline
CID 59560768
3-fluoro-4-methyl-N-(2-nitrophenyl)aniline
CID 7779028

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-(2-nitroanilino)benzoate?
The IUPAC name of tert-butyl 2-chloro-4-(2-nitroanilino)benzoate (CID 144826964) is tert-butyl 2-chloro-4-(2-nitroanilino)benzoate.
What is the SMILES notation for tert-butyl 2-chloro-4-(2-nitroanilino)benzoate?
The canonical SMILES for tert-butyl 2-chloro-4-(2-nitroanilino)benzoate is CC(C)(C)OC(=O)c1ccc(Nc2ccccc2[N+](=O)[O-])cc1Cl.
What is the InChIKey of tert-butyl 2-chloro-4-(2-nitroanilino)benzoate?
The InChIKey is WUQDWSYCUFAJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c1-17(2,3)24-16(21)12-9-8-11(10-13(12)18)19-14-6-4-5-7-15(14)20(22)23/h4-10,19H,1-3H3.
What are the key properties of tert-butyl 2-chloro-4-(2-nitroanilino)benzoate?
tert-butyl 2-chloro-4-(2-nitroanilino)benzoate has a molecular weight of 348.79 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-4-(2-nitroanilino)benzoate is sourced from PubChem (CID 144826964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).