ethyl 4-[[(3-nitro-4-pyridinyl)amino]methyl]benzoate

C15H15N3O4 — CID 19742877

IUPACethyl 4-[[(3-nitro-4-pyridinyl)amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CNc2ccncc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15N3O4/c1-2-22-15(19)12-5-3-11(4-6-12)9-17-13-7-8-16-10-14(13)18(20)21/h3-8,10H,2,9H2,1H3,(H,16,17)
InChIKeyGHXRLOHDLHONOT-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.78
Rot. Bonds6

About ethyl 4-[[(3-nitro-4-pyridinyl)amino]methyl]benzoate

ethyl 4-[[(3-nitro-4-pyridinyl)amino]methyl]benzoate (PubChem CID 19742877) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is ethyl 4-[[(3-nitro-4-pyridinyl)amino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(3-nitro-4-pyridinyl)amino]methyl]benzoate
PubChem CID19742877
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Nameethyl 4-[[(3-nitro-4-pyridinyl)amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CNc2ccncc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15N3O4/c1-2-22-15(19)12-5-3-11(4-6-12)9-17-13-7-8-16-10-14(13)18(20)21/h3-8,10H,2,9H2,1H3,(H,16,17)
InChIKeyGHXRLOHDLHONOT-UHFFFAOYSA-N
XLogP2.78
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.78
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

ethyl 4-[(3-chloro-4-pyridinyl)amino]-3-nitrobenzoate
CID 169316040
ethyl 4-[(3-nitro-4-pyridinyl)amino]thiophene-2-carboxylate
CID 155230918
1-[3-nitro-4-[(4-pyridin-3-ylphenyl)methylamino]phenyl]ethanone
CID 133332757
N-[(5-methylthiophen-2-yl)methyl]-3-nitropyridin-4-amine
CID 55029707
N-[(2-methyl-3-nitrophenyl)methyl]-3-nitropyridin-4-amine
CID 103112027
3-nitro-N-(1,3-thiazol-2-ylmethyl)pyridin-4-amine
CID 61285246
N-[(3-bromophenyl)methyl]-3-nitropyridin-4-amine
CID 61401634
ethyl 4-nitro-3-pyridin-3-ylbenzoate
CID 46317733
[4-[(3-nitro-4-pyridinyl)amino]phenyl]methyl acetate
CID 150736325
N-(2-methylprop-2-enyl)-3-nitropyridin-4-amine
CID 114617697
2-[(3-nitro-4-pyridinyl)amino]-1-phenylethanone
CID 91754130
ethyl 5-[(4-methoxycarbonylphenyl)methylamino]pyridine-3-carboxylate
CID 110453092

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3-nitro-4-pyridinyl)amino]methyl]benzoate?
The IUPAC name of ethyl 4-[[(3-nitro-4-pyridinyl)amino]methyl]benzoate (CID 19742877) is ethyl 4-[[(3-nitro-4-pyridinyl)amino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[(3-nitro-4-pyridinyl)amino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[(3-nitro-4-pyridinyl)amino]methyl]benzoate is CCOC(=O)c1ccc(CNc2ccncc2[N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-[[(3-nitro-4-pyridinyl)amino]methyl]benzoate?
The InChIKey is GHXRLOHDLHONOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-2-22-15(19)12-5-3-11(4-6-12)9-17-13-7-8-16-10-14(13)18(20)21/h3-8,10H,2,9H2,1H3,(H,16,17).
What are the key properties of ethyl 4-[[(3-nitro-4-pyridinyl)amino]methyl]benzoate?
ethyl 4-[[(3-nitro-4-pyridinyl)amino]methyl]benzoate has a molecular weight of 301.30 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3-nitro-4-pyridinyl)amino]methyl]benzoate is sourced from PubChem (CID 19742877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).