ethyl 3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoate

C11H12ClN3O4 — CID 169365928

IUPACethyl 3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(/N=C(/N)CCl)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12ClN3O4/c1-2-19-11(16)7-3-8(14-10(13)6-12)5-9(4-7)15(17)18/h3-5H,2,6H2,1H3,(H2,13,14)
InChIKeyISROPATUMYMMPE-UHFFFAOYSA-N
MW285.69 g/mol
LogP2.00
Rot. Bonds5

About ethyl 3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoate

ethyl 3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoate (PubChem CID 169365928) has the molecular formula C11H12ClN3O4 and a molecular weight of 285.69 g/mol. Its IUPAC name is ethyl 3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoate
PubChem CID169365928
Molecular FormulaC11H12ClN3O4
Molecular Weight285.69 g/mol
Exact Mass285.05
IUPAC Nameethyl 3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(/N=C(/N)CCl)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12ClN3O4/c1-2-19-11(16)7-3-8(14-10(13)6-12)5-9(4-7)15(17)18/h3-5H,2,6H2,1H3,(H2,13,14)
InChIKeyISROPATUMYMMPE-UHFFFAOYSA-N
XLogP2.00
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.69
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoic acid
CID 169365509
ethyl 3-nitro-5-propanoylbenzoate
CID 134644321
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
2-chloro-N'-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]ethanimidamide
CID 169367607
ethyl 3-nitro-5-(3-oxopropyl)benzoate
CID 134641921
ethyl 3-(dimethylaminocarbamoyl)-5-nitrobenzoate
CID 9179836
ethyl 4-[(1-amino-2-chloroethylidene)amino]-2-methylbenzoate
CID 169369720
ethyl 3-(cyclohexylcarbamoyl)-5-nitrobenzoate
CID 43002742
3-O-[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate
CID 9111307
ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate
CID 27539039
ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
ethyl 3-nitro-5-(2,2,2-trifluoroethylcarbamoyl)benzoate
CID 43008403

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoate (CID 169365928) is ethyl 3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoate is CCOC(=O)c1cc(/N=C(/N)CCl)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoate?
The InChIKey is ISROPATUMYMMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O4/c1-2-19-11(16)7-3-8(14-10(13)6-12)5-9(4-7)15(17)18/h3-5H,2,6H2,1H3,(H2,13,14).
What are the key properties of ethyl 3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoate?
ethyl 3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoate has a molecular weight of 285.69 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoate is sourced from PubChem (CID 169365928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).