ethyl 2-[amino-(hydroxyamino)methyl]pyridine-4-carboxylate

C9H13N3O3 — CID 139997586

IUPACethyl 2-[amino-(hydroxyamino)methyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(C(N)NO)c1
InChIInChI=1S/C9H13N3O3/c1-2-15-9(13)6-3-4-11-7(5-6)8(10)12-14/h3-5,8,12,14H,2,10H2,1H3
InChIKeyYDCMVZNWNXUHHJ-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.19
Rot. Bonds4

About ethyl 2-[amino-(hydroxyamino)methyl]pyridine-4-carboxylate

ethyl 2-[amino-(hydroxyamino)methyl]pyridine-4-carboxylate (PubChem CID 139997586) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is ethyl 2-[amino-(hydroxyamino)methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[amino-(hydroxyamino)methyl]pyridine-4-carboxylate
PubChem CID139997586
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Nameethyl 2-[amino-(hydroxyamino)methyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(C(N)NO)c1
InChIInChI=1S/C9H13N3O3/c1-2-15-9(13)6-3-4-11-7(5-6)8(10)12-14/h3-5,8,12,14H,2,10H2,1H3
InChIKeyYDCMVZNWNXUHHJ-UHFFFAOYSA-N
XLogP0.19
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(fluoromethyl)pyridine-4-carboxylate
CID 75530092
ethyl 6-(4-ethoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate
CID 122554521
ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;bis(4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridine);ruthenium
CID 156734946
tert-butyl 2-[(1R)-1-aminopropyl]pyridine-4-carboxylate
CID 66935363
methyl 2-[(1R)-1,2-dihydroxyethyl]pyridine-4-carboxylate
CID 162911096
ethyl 2-(4-tert-butyl-2-pyridinyl)pyridine-4-carboxylate
CID 122378001
ethyl 2-(4-bromophenyl)sulfanylpyridine-4-carboxylate
CID 169336860
ethyl 2,6-bis(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;trichlororuthenium
CID 145155892
ethyl 2-[(4-acetyloxybenzoyl)amino]pyridine-4-carboxylate
CID 108731941
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 2-(1,8-naphthyridin-2-yl)pyridine-4-carboxylate
CID 175253783
ethyl 2-[(6-chloro-2-methylpyrimidin-4-yl)amino]pyridine-4-carboxylate
CID 108773601

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[amino-(hydroxyamino)methyl]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[amino-(hydroxyamino)methyl]pyridine-4-carboxylate (CID 139997586) is ethyl 2-[amino-(hydroxyamino)methyl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[amino-(hydroxyamino)methyl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[amino-(hydroxyamino)methyl]pyridine-4-carboxylate is CCOC(=O)c1ccnc(C(N)NO)c1.
What is the InChIKey of ethyl 2-[amino-(hydroxyamino)methyl]pyridine-4-carboxylate?
The InChIKey is YDCMVZNWNXUHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-2-15-9(13)6-3-4-11-7(5-6)8(10)12-14/h3-5,8,12,14H,2,10H2,1H3.
What are the key properties of ethyl 2-[amino-(hydroxyamino)methyl]pyridine-4-carboxylate?
ethyl 2-[amino-(hydroxyamino)methyl]pyridine-4-carboxylate has a molecular weight of 211.22 g/mol, XLogP of 0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[amino-(hydroxyamino)methyl]pyridine-4-carboxylate is sourced from PubChem (CID 139997586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).