ethyl N-[6-amino-4-[[(2E)-2-(carbamoylhydrazinylidene)propyl]amino]-5-nitro-2-pyridinyl]carbamate

C12H18N8O5 — CID 59302656

IUPACethyl N-[6-amino-4-[[(2E)-2-(carbamoylhydrazinylidene)propyl]amino]-5-nitro-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(NC/C(C)=N/NC(N)=O)c([N+](=O)[O-])c(N)n1
InChIInChI=1S/C12H18N8O5/c1-3-25-12(22)17-8-4-7(9(20(23)24)10(13)16-8)15-5-6(2)18-19-11(14)21/h4H,3,5H2,1-2H3,(H3,14,19,21)(H4,13,15,16,17,22)/b18-6+
InChIKeyLWTAWTYYPQHXSV-NGYBGAFCSA-N
MW354.33 g/mol
LogP0.60
Rot. Bonds7

About ethyl N-[6-amino-4-[[(2E)-2-(carbamoylhydrazinylidene)propyl]amino]-5-nitro-2-pyridinyl]carbamate

ethyl N-[6-amino-4-[[(2E)-2-(carbamoylhydrazinylidene)propyl]amino]-5-nitro-2-pyridinyl]carbamate (PubChem CID 59302656) has the molecular formula C12H18N8O5 and a molecular weight of 354.33 g/mol. Its IUPAC name is ethyl N-[6-amino-4-[[(2E)-2-(carbamoylhydrazinylidene)propyl]amino]-5-nitro-2-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-amino-4-[[(2E)-2-(carbamoylhydrazinylidene)propyl]amino]-5-nitro-2-pyridinyl]carbamate
PubChem CID59302656
Molecular FormulaC12H18N8O5
Molecular Weight354.33 g/mol
Exact Mass354.14
IUPAC Nameethyl N-[6-amino-4-[[(2E)-2-(carbamoylhydrazinylidene)propyl]amino]-5-nitro-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(NC/C(C)=N/NC(N)=O)c([N+](=O)[O-])c(N)n1
InChIInChI=1S/C12H18N8O5/c1-3-25-12(22)17-8-4-7(9(20(23)24)10(13)16-8)15-5-6(2)18-19-11(14)21/h4H,3,5H2,1-2H3,(H3,14,19,21)(H4,13,15,16,17,22)/b18-6+
InChIKeyLWTAWTYYPQHXSV-NGYBGAFCSA-N
XLogP0.60
TPSA199.89 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 50.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-amino-4-[[(2E)-2-(carbamoylhydrazinylidene)propyl]amino]-5-nitro-2-pyridinyl]carbamate?
The IUPAC name of ethyl N-[6-amino-4-[[(2E)-2-(carbamoylhydrazinylidene)propyl]amino]-5-nitro-2-pyridinyl]carbamate (CID 59302656) is ethyl N-[6-amino-4-[[(2E)-2-(carbamoylhydrazinylidene)propyl]amino]-5-nitro-2-pyridinyl]carbamate.
What is the SMILES notation for ethyl N-[6-amino-4-[[(2E)-2-(carbamoylhydrazinylidene)propyl]amino]-5-nitro-2-pyridinyl]carbamate?
The canonical SMILES for ethyl N-[6-amino-4-[[(2E)-2-(carbamoylhydrazinylidene)propyl]amino]-5-nitro-2-pyridinyl]carbamate is CCOC(=O)Nc1cc(NC/C(C)=N/NC(N)=O)c([N+](=O)[O-])c(N)n1.
What is the InChIKey of ethyl N-[6-amino-4-[[(2E)-2-(carbamoylhydrazinylidene)propyl]amino]-5-nitro-2-pyridinyl]carbamate?
The InChIKey is LWTAWTYYPQHXSV-NGYBGAFCSA-N. The full InChI is InChI=1S/C12H18N8O5/c1-3-25-12(22)17-8-4-7(9(20(23)24)10(13)16-8)15-5-6(2)18-19-11(14)21/h4H,3,5H2,1-2H3,(H3,14,19,21)(H4,13,15,16,17,22)/b18-6+.
What are the key properties of ethyl N-[6-amino-4-[[(2E)-2-(carbamoylhydrazinylidene)propyl]amino]-5-nitro-2-pyridinyl]carbamate?
ethyl N-[6-amino-4-[[(2E)-2-(carbamoylhydrazinylidene)propyl]amino]-5-nitro-2-pyridinyl]carbamate has a molecular weight of 354.33 g/mol, XLogP of 0.60, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-amino-4-[[(2E)-2-(carbamoylhydrazinylidene)propyl]amino]-5-nitro-2-pyridinyl]carbamate is sourced from PubChem (CID 59302656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).