[(1S)-3-amino-1-carboxy-3-oxopropyl]azanium;1,2,3-trinitropyrazole-3-carboxylate

C8H11N7O11 — CID 156729946

IUPAC[(1S)-3-amino-1-carboxy-3-oxopropyl]azanium;1,2,3-trinitropyrazole-3-carboxylate
SMILESNC(=O)C[C@H]([NH3+])C(=O)O.O=C([O-])C1([N+](=O)[O-])C=CN([N+](=O)[O-])N1[N+](=O)[O-]
InChIInChI=1S/C4H3N5O8.C4H8N2O3/c10-3(11)4(7(12)13)1-2-5(8(14)15)6(4)9(16)17;5-2(4(8)9)1-3(6)7/h1-2H,(H,10,11);2H,1,5H2,(H2,6,7)(H,8,9)/t;2-/m.0/s1
InChIKeyKXTHAPACYMPNRZ-WNQIDUERSA-N
MW381.21 g/mol
LogP-5.30
Rot. Bonds7

About [(1S)-3-amino-1-carboxy-3-oxopropyl]azanium;1,2,3-trinitropyrazole-3-carboxylate

[(1S)-3-amino-1-carboxy-3-oxopropyl]azanium;1,2,3-trinitropyrazole-3-carboxylate (PubChem CID 156729946) has the molecular formula C8H11N7O11 and a molecular weight of 381.21 g/mol. Its IUPAC name is [(1S)-3-amino-1-carboxy-3-oxopropyl]azanium;1,2,3-trinitropyrazole-3-carboxylate.

Molecular Properties

Compound Name[(1S)-3-amino-1-carboxy-3-oxopropyl]azanium;1,2,3-trinitropyrazole-3-carboxylate
PubChem CID156729946
Molecular FormulaC8H11N7O11
Molecular Weight381.21 g/mol
Exact Mass381.05
IUPAC Name[(1S)-3-amino-1-carboxy-3-oxopropyl]azanium;1,2,3-trinitropyrazole-3-carboxylate
SMILESNC(=O)C[C@H]([NH3+])C(=O)O.O=C([O-])C1([N+](=O)[O-])C=CN([N+](=O)[O-])N1[N+](=O)[O-]
InChIInChI=1S/C4H3N5O8.C4H8N2O3/c10-3(11)4(7(12)13)1-2-5(8(14)15)6(4)9(16)17;5-2(4(8)9)1-3(6)7/h1-2H,(H,10,11);2H,1,5H2,(H2,6,7)(H,8,9)/t;2-/m.0/s1
InChIKeyKXTHAPACYMPNRZ-WNQIDUERSA-N
XLogP-5.30
TPSA284.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.21
LogP ≤ 5-5.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 [(1S)-3-amino-1-carboxy-3-oxopropyl]azanium;1,2,3-trinitropyrazole-3-carboxylate?
The IUPAC name of [(1S)-3-amino-1-carboxy-3-oxopropyl]azanium;1,2,3-trinitropyrazole-3-carboxylate (CID 156729946) is [(1S)-3-amino-1-carboxy-3-oxopropyl]azanium;1,2,3-trinitropyrazole-3-carboxylate.
What is the SMILES notation for [(1S)-3-amino-1-carboxy-3-oxopropyl]azanium;1,2,3-trinitropyrazole-3-carboxylate?
The canonical SMILES for [(1S)-3-amino-1-carboxy-3-oxopropyl]azanium;1,2,3-trinitropyrazole-3-carboxylate is NC(=O)C[C@H]([NH3+])C(=O)O.O=C([O-])C1([N+](=O)[O-])C=CN([N+](=O)[O-])N1[N+](=O)[O-].
What is the InChIKey of [(1S)-3-amino-1-carboxy-3-oxopropyl]azanium;1,2,3-trinitropyrazole-3-carboxylate?
The InChIKey is KXTHAPACYMPNRZ-WNQIDUERSA-N. The full InChI is InChI=1S/C4H3N5O8.C4H8N2O3/c10-3(11)4(7(12)13)1-2-5(8(14)15)6(4)9(16)17;5-2(4(8)9)1-3(6)7/h1-2H,(H,10,11);2H,1,5H2,(H2,6,7)(H,8,9)/t;2-/m.0/s1.
What are the key properties of [(1S)-3-amino-1-carboxy-3-oxopropyl]azanium;1,2,3-trinitropyrazole-3-carboxylate?
[(1S)-3-amino-1-carboxy-3-oxopropyl]azanium;1,2,3-trinitropyrazole-3-carboxylate has a molecular weight of 381.21 g/mol, XLogP of -5.30, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-amino-1-carboxy-3-oxopropyl]azanium;1,2,3-trinitropyrazole-3-carboxylate is sourced from PubChem (CID 156729946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).