methyl 5-nitro-2-[2-(pyridin-2-ylamino)ethylamino]benzoate

C15H16N4O4 — CID 36566494

IUPACmethyl 5-nitro-2-[2-(pyridin-2-ylamino)ethylamino]benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1NCCNc1ccccn1
InChIInChI=1S/C15H16N4O4/c1-23-15(20)12-10-11(19(21)22)5-6-13(12)16-8-9-18-14-4-2-3-7-17-14/h2-7,10,16H,8-9H2,1H3,(H,17,18)
InChIKeyIQCKKFDMUKYRJF-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.30
Rot. Bonds7

About methyl 5-nitro-2-[2-(pyridin-2-ylamino)ethylamino]benzoate

methyl 5-nitro-2-[2-(pyridin-2-ylamino)ethylamino]benzoate (PubChem CID 36566494) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is methyl 5-nitro-2-[2-(pyridin-2-ylamino)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-nitro-2-[2-(pyridin-2-ylamino)ethylamino]benzoate
PubChem CID36566494
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Namemethyl 5-nitro-2-[2-(pyridin-2-ylamino)ethylamino]benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1NCCNc1ccccn1
InChIInChI=1S/C15H16N4O4/c1-23-15(20)12-10-11(19(21)22)5-6-13(12)16-8-9-18-14-4-2-3-7-17-14/h2-7,10,16H,8-9H2,1H3,(H,17,18)
InChIKeyIQCKKFDMUKYRJF-UHFFFAOYSA-N
XLogP2.30
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-[3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]phenyl]ethanone
CID 37104641
N-(2-nitrophenyl)-N'-pyridin-2-ylethane-1,2-diamine
CID 37104675
methyl 5-nitro-2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]benzoate
CID 55699873
methyl 2-[[3-(4-bromoanilino)-3-oxopropyl]amino]-5-nitrobenzoate
CID 52687742
N-(4-fluoro-2-nitrophenyl)-N'-pyridin-2-ylethane-1,2-diamine
CID 47121117
3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]benzonitrile
CID 43033780
5-nitro-2-[2-(quinolin-2-ylamino)ethylamino]benzamide
CID 133309757
methyl 2-tert-butyl-5-nitrobenzoate
CID 20815738
methyl 5-nitro-2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzoate
CID 55986596
2-(2-methoxyethylamino)-5-nitrobenzamide
CID 2960673
methyl 2-[[6-methoxy-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-5-nitrobenzoate
CID 175433014
(4-phenylphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7501127

Frequently Asked Questions

What is the IUPAC name of methyl 5-nitro-2-[2-(pyridin-2-ylamino)ethylamino]benzoate?
The IUPAC name of methyl 5-nitro-2-[2-(pyridin-2-ylamino)ethylamino]benzoate (CID 36566494) is methyl 5-nitro-2-[2-(pyridin-2-ylamino)ethylamino]benzoate.
What is the SMILES notation for methyl 5-nitro-2-[2-(pyridin-2-ylamino)ethylamino]benzoate?
The canonical SMILES for methyl 5-nitro-2-[2-(pyridin-2-ylamino)ethylamino]benzoate is COC(=O)c1cc([N+](=O)[O-])ccc1NCCNc1ccccn1.
What is the InChIKey of methyl 5-nitro-2-[2-(pyridin-2-ylamino)ethylamino]benzoate?
The InChIKey is IQCKKFDMUKYRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4/c1-23-15(20)12-10-11(19(21)22)5-6-13(12)16-8-9-18-14-4-2-3-7-17-14/h2-7,10,16H,8-9H2,1H3,(H,17,18).
What are the key properties of methyl 5-nitro-2-[2-(pyridin-2-ylamino)ethylamino]benzoate?
methyl 5-nitro-2-[2-(pyridin-2-ylamino)ethylamino]benzoate has a molecular weight of 316.32 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-nitro-2-[2-(pyridin-2-ylamino)ethylamino]benzoate is sourced from PubChem (CID 36566494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).