ethyl 4-[(3-chloro-4-pyridinyl)amino]-3-nitrobenzoate

C14H12ClN3O4 — CID 169316040

IUPACethyl 4-[(3-chloro-4-pyridinyl)amino]-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(Nc2ccncc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12ClN3O4/c1-2-22-14(19)9-3-4-12(13(7-9)18(20)21)17-11-5-6-16-8-10(11)15/h3-8H,2H2,1H3,(H,16,17)
InChIKeyLGQZJMFMZKFPKH-UHFFFAOYSA-N
MW321.72 g/mol
LogP3.56
Rot. Bonds5

About ethyl 4-[(3-chloro-4-pyridinyl)amino]-3-nitrobenzoate

ethyl 4-[(3-chloro-4-pyridinyl)amino]-3-nitrobenzoate (PubChem CID 169316040) has the molecular formula C14H12ClN3O4 and a molecular weight of 321.72 g/mol. Its IUPAC name is ethyl 4-[(3-chloro-4-pyridinyl)amino]-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-[(3-chloro-4-pyridinyl)amino]-3-nitrobenzoate
PubChem CID169316040
Molecular FormulaC14H12ClN3O4
Molecular Weight321.72 g/mol
Exact Mass321.05
IUPAC Nameethyl 4-[(3-chloro-4-pyridinyl)amino]-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(Nc2ccncc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12ClN3O4/c1-2-22-14(19)9-3-4-12(13(7-9)18(20)21)17-11-5-6-16-8-10(11)15/h3-8H,2H2,1H3,(H,16,17)
InChIKeyLGQZJMFMZKFPKH-UHFFFAOYSA-N
XLogP3.56
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-chloro-4-pyridinyl)amino]-3-nitrobenzoate?
The IUPAC name of ethyl 4-[(3-chloro-4-pyridinyl)amino]-3-nitrobenzoate (CID 169316040) is ethyl 4-[(3-chloro-4-pyridinyl)amino]-3-nitrobenzoate.
What is the SMILES notation for ethyl 4-[(3-chloro-4-pyridinyl)amino]-3-nitrobenzoate?
The canonical SMILES for ethyl 4-[(3-chloro-4-pyridinyl)amino]-3-nitrobenzoate is CCOC(=O)c1ccc(Nc2ccncc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-[(3-chloro-4-pyridinyl)amino]-3-nitrobenzoate?
The InChIKey is LGQZJMFMZKFPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O4/c1-2-22-14(19)9-3-4-12(13(7-9)18(20)21)17-11-5-6-16-8-10(11)15/h3-8H,2H2,1H3,(H,16,17).
What are the key properties of ethyl 4-[(3-chloro-4-pyridinyl)amino]-3-nitrobenzoate?
ethyl 4-[(3-chloro-4-pyridinyl)amino]-3-nitrobenzoate has a molecular weight of 321.72 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-chloro-4-pyridinyl)amino]-3-nitrobenzoate is sourced from PubChem (CID 169316040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).