(NE)-N-[[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylidene]hydroxylamine

C8H6N4O4 — CID 137103699

IUPAC(NE)-N-[[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylidene]hydroxylamine
SMILESO=[N+]([O-])c1ccc(-c2[nH]ncc2/C=N/O)o1
InChIInChI=1S/C8H6N4O4/c13-10-4-5-3-9-11-8(5)6-1-2-7(16-6)12(14)15/h1-4,13H,(H,9,11)/b10-4+
InChIKeyPKBVYMIHLVZWMP-ONNFQVAWSA-N
MW222.16 g/mol
LogP1.39
Rot. Bonds3

About (NE)-N-[[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylidene]hydroxylamine

(NE)-N-[[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylidene]hydroxylamine (PubChem CID 137103699) has the molecular formula C8H6N4O4 and a molecular weight of 222.16 g/mol. Its IUPAC name is (NE)-N-[[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylidene]hydroxylamine
PubChem CID137103699
Molecular FormulaC8H6N4O4
Molecular Weight222.16 g/mol
Exact Mass222.04
IUPAC Name(NE)-N-[[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylidene]hydroxylamine
SMILESO=[N+]([O-])c1ccc(-c2[nH]ncc2/C=N/O)o1
InChIInChI=1S/C8H6N4O4/c13-10-4-5-3-9-11-8(5)6-1-2-7(16-6)12(14)15/h1-4,13H,(H,9,11)/b10-4+
InChIKeyPKBVYMIHLVZWMP-ONNFQVAWSA-N
XLogP1.39
TPSA117.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 (NE)-N-[[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylidene]hydroxylamine (CID 137103699) is (NE)-N-[[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylidene]hydroxylamine is O=[N+]([O-])c1ccc(-c2[nH]ncc2/C=N/O)o1.
What is the InChIKey of (NE)-N-[[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylidene]hydroxylamine?
The InChIKey is PKBVYMIHLVZWMP-ONNFQVAWSA-N. The full InChI is InChI=1S/C8H6N4O4/c13-10-4-5-3-9-11-8(5)6-1-2-7(16-6)12(14)15/h1-4,13H,(H,9,11)/b10-4+.
What are the key properties of (NE)-N-[[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylidene]hydroxylamine?
(NE)-N-[[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylidene]hydroxylamine has a molecular weight of 222.16 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylidene]hydroxylamine is sourced from PubChem (CID 137103699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).