ethyl 2-amino-5-chloro-3-nitrobenzoate

C9H9ClN2O4 — CID 151233060

IUPACethyl 2-amino-5-chloro-3-nitrobenzoate
SMILESCCOC(=O)c1cc(Cl)cc([N+](=O)[O-])c1N
InChIInChI=1S/C9H9ClN2O4/c1-2-16-9(13)6-3-5(10)4-7(8(6)11)12(14)15/h3-4H,2,11H2,1H3
InChIKeyNORXENHLYSQNKX-UHFFFAOYSA-N
MW244.63 g/mol
LogP2.01
Rot. Bonds3

About ethyl 2-amino-5-chloro-3-nitrobenzoate

ethyl 2-amino-5-chloro-3-nitrobenzoate (PubChem CID 151233060) has the molecular formula C9H9ClN2O4 and a molecular weight of 244.63 g/mol. Its IUPAC name is ethyl 2-amino-5-chloro-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-chloro-3-nitrobenzoate
PubChem CID151233060
Molecular FormulaC9H9ClN2O4
Molecular Weight244.63 g/mol
Exact Mass244.03
IUPAC Nameethyl 2-amino-5-chloro-3-nitrobenzoate
SMILESCCOC(=O)c1cc(Cl)cc([N+](=O)[O-])c1N
InChIInChI=1S/C9H9ClN2O4/c1-2-16-9(13)6-3-5(10)4-7(8(6)11)12(14)15/h3-4H,2,11H2,1H3
InChIKeyNORXENHLYSQNKX-UHFFFAOYSA-N
XLogP2.01
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.63
LogP ≤ 52.01
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-amino-4-chloro-6-nitrobenzoate
CID 171022221
ethyl 2-amino-3,5-dichlorobenzoate
CID 15087809
ethyl 2,4-dichloro-6-nitrobenzoate
CID 121228434
ethyl 6-chloro-4-nitropyridine-3-carboxylate
CID 133097776
ethyl 3-(bromomethyl)-5-chloro-2-nitrobenzoate
CID 171013075
ethyl 4-chloro-2-formyl-6-nitrobenzoate
CID 171006114
ethyl 4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynoate
CID 170471861
ethyl 3-amino-6-chloro-2-(5-chloro-2-nitrobenzoyl)-1H-indole-4-carboxylate
CID 70280022
hexyl 2-amino-5-methyl-3-nitrobenzoate
CID 81442663
ethyl 5-bromo-2-methyl-4-nitrobenzoate
CID 134633548
ethyl 3,5-dichloro-2-methylbenzoate
CID 82883321
ethyl 5-bromo-2-fluoro-4-nitrobenzoate
CID 134633545

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-chloro-3-nitrobenzoate?
The IUPAC name of ethyl 2-amino-5-chloro-3-nitrobenzoate (CID 151233060) is ethyl 2-amino-5-chloro-3-nitrobenzoate.
What is the SMILES notation for ethyl 2-amino-5-chloro-3-nitrobenzoate?
The canonical SMILES for ethyl 2-amino-5-chloro-3-nitrobenzoate is CCOC(=O)c1cc(Cl)cc([N+](=O)[O-])c1N.
What is the InChIKey of ethyl 2-amino-5-chloro-3-nitrobenzoate?
The InChIKey is NORXENHLYSQNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O4/c1-2-16-9(13)6-3-5(10)4-7(8(6)11)12(14)15/h3-4H,2,11H2,1H3.
What are the key properties of ethyl 2-amino-5-chloro-3-nitrobenzoate?
ethyl 2-amino-5-chloro-3-nitrobenzoate has a molecular weight of 244.63 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-chloro-3-nitrobenzoate is sourced from PubChem (CID 151233060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).