imino-[(2S,4R,7S)-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)-3-oxooxepan-4-yl]iminoazanium

C11H15N6O4+ — CID 158557854

IUPACimino-[(2S,4R,7S)-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)-3-oxooxepan-4-yl]iminoazanium
SMILESC[C@@H]1O[C@H](c2c([N+](=O)[O-])cnn2C)CC[C@@H](N=[N+]=N)C1=O
InChIInChI=1S/C11H15N6O4/c1-6-11(18)7(14-15-12)3-4-9(21-6)10-8(17(19)20)5-13-16(10)2/h5-7,9,12H,3-4H2,1-2H3/q+1/t6-,7+,9-/m0/s1
InChIKeyMTCOTTQPFAAUAV-OOZYFLPDSA-N
MW295.28 g/mol
LogP1.06
Rot. Bonds3

About imino-[(2S,4R,7S)-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)-3-oxooxepan-4-yl]iminoazanium

imino-[(2S,4R,7S)-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)-3-oxooxepan-4-yl]iminoazanium (PubChem CID 158557854) has the molecular formula C11H15N6O4+ and a molecular weight of 295.28 g/mol. Its IUPAC name is imino-[(2S,4R,7S)-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)-3-oxooxepan-4-yl]iminoazanium.

Molecular Properties

Compound Nameimino-[(2S,4R,7S)-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)-3-oxooxepan-4-yl]iminoazanium
PubChem CID158557854
Molecular FormulaC11H15N6O4+
Molecular Weight295.28 g/mol
Exact Mass295.11
IUPAC Nameimino-[(2S,4R,7S)-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)-3-oxooxepan-4-yl]iminoazanium
SMILESC[C@@H]1O[C@H](c2c([N+](=O)[O-])cnn2C)CC[C@@H](N=[N+]=N)C1=O
InChIInChI=1S/C11H15N6O4/c1-6-11(18)7(14-15-12)3-4-9(21-6)10-8(17(19)20)5-13-16(10)2/h5-7,9,12H,3-4H2,1-2H3/q+1/t6-,7+,9-/m0/s1
InChIKeyMTCOTTQPFAAUAV-OOZYFLPDSA-N
XLogP1.06
TPSA137.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of imino-[(2S,4R,7S)-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)-3-oxooxepan-4-yl]iminoazanium?
The IUPAC name of imino-[(2S,4R,7S)-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)-3-oxooxepan-4-yl]iminoazanium (CID 158557854) is imino-[(2S,4R,7S)-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)-3-oxooxepan-4-yl]iminoazanium.
What is the SMILES notation for imino-[(2S,4R,7S)-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)-3-oxooxepan-4-yl]iminoazanium?
The canonical SMILES for imino-[(2S,4R,7S)-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)-3-oxooxepan-4-yl]iminoazanium is C[C@@H]1O[C@H](c2c([N+](=O)[O-])cnn2C)CC[C@@H](N=[N+]=N)C1=O.
What is the InChIKey of imino-[(2S,4R,7S)-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)-3-oxooxepan-4-yl]iminoazanium?
The InChIKey is MTCOTTQPFAAUAV-OOZYFLPDSA-N. The full InChI is InChI=1S/C11H15N6O4/c1-6-11(18)7(14-15-12)3-4-9(21-6)10-8(17(19)20)5-13-16(10)2/h5-7,9,12H,3-4H2,1-2H3/q+1/t6-,7+,9-/m0/s1.
What are the key properties of imino-[(2S,4R,7S)-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)-3-oxooxepan-4-yl]iminoazanium?
imino-[(2S,4R,7S)-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)-3-oxooxepan-4-yl]iminoazanium has a molecular weight of 295.28 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for imino-[(2S,4R,7S)-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)-3-oxooxepan-4-yl]iminoazanium is sourced from PubChem (CID 158557854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).