ethyl 2-amino-4-chloro-6-nitrobenzoate

C9H9ClN2O4 — CID 171022221

IUPACethyl 2-amino-4-chloro-6-nitrobenzoate
SMILESCCOC(=O)c1c(N)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9ClN2O4/c1-2-16-9(13)8-6(11)3-5(10)4-7(8)12(14)15/h3-4H,2,11H2,1H3
InChIKeySYJHBKDGRVIWQH-UHFFFAOYSA-N
MW244.63 g/mol
LogP2.01
Rot. Bonds3

About ethyl 2-amino-4-chloro-6-nitrobenzoate

ethyl 2-amino-4-chloro-6-nitrobenzoate (PubChem CID 171022221) has the molecular formula C9H9ClN2O4 and a molecular weight of 244.63 g/mol. Its IUPAC name is ethyl 2-amino-4-chloro-6-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-amino-4-chloro-6-nitrobenzoate
PubChem CID171022221
Molecular FormulaC9H9ClN2O4
Molecular Weight244.63 g/mol
Exact Mass244.03
IUPAC Nameethyl 2-amino-4-chloro-6-nitrobenzoate
SMILESCCOC(=O)c1c(N)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9ClN2O4/c1-2-16-9(13)8-6(11)3-5(10)4-7(8)12(14)15/h3-4H,2,11H2,1H3
InChIKeySYJHBKDGRVIWQH-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 2,4-dichloro-6-nitrobenzoate
CID 121228434
ethyl 4-chloro-2-formyl-6-nitrobenzoate
CID 171006114
ethyl 2-amino-5-chloro-3-nitrobenzoate
CID 151233060
ethyl 2,6-dichloro-3-nitrobenzoate
CID 43448985
ethyl 2-amino-6-bromo-4-nitrobenzoate
CID 171020802
ethyl 2,4,6-trichlorobenzoate
CID 91733956
ethyl 2-(bromomethyl)-4-methyl-6-nitrobenzoate
CID 171018503
ethyl 2-(2-amino-4-chloro-5-nitrophenyl)acetate
CID 171021629
ethyl 4-chloro-3-methyl-5-nitrobenzoate
CID 70402498
ethyl 2-amino-6-(difluoromethyl)-4-nitropyridine-3-carboxylate
CID 134658658
ethyl 4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynoate
CID 170471861
ethyl 2-(2-amino-3,4-dichloro-6-nitrophenyl)-2-oxoacetate
CID 19990414

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-chloro-6-nitrobenzoate?
The IUPAC name of ethyl 2-amino-4-chloro-6-nitrobenzoate (CID 171022221) is ethyl 2-amino-4-chloro-6-nitrobenzoate.
What is the SMILES notation for ethyl 2-amino-4-chloro-6-nitrobenzoate?
The canonical SMILES for ethyl 2-amino-4-chloro-6-nitrobenzoate is CCOC(=O)c1c(N)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-amino-4-chloro-6-nitrobenzoate?
The InChIKey is SYJHBKDGRVIWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O4/c1-2-16-9(13)8-6(11)3-5(10)4-7(8)12(14)15/h3-4H,2,11H2,1H3.
What are the key properties of ethyl 2-amino-4-chloro-6-nitrobenzoate?
ethyl 2-amino-4-chloro-6-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-4-chloro-6-nitrobenzoate is sourced from PubChem (CID 171022221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).