(NE)-N-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydroxylamine

C12H10N2O4 — CID 46499861

IUPAC(NE)-N-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydroxylamine
SMILESCc1ccc(-c2ccc(/C=N/O)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10N2O4/c1-8-2-3-9(6-11(8)14(16)17)12-5-4-10(18-12)7-13-15/h2-7,15H,1H3/b13-7+
InChIKeyFGXBDJBVDWGMTN-NTUHNPAUSA-N
MW246.22 g/mol
LogP2.97
Rot. Bonds3

About (NE)-N-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydroxylamine

(NE)-N-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydroxylamine (PubChem CID 46499861) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is (NE)-N-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydroxylamine
PubChem CID46499861
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name(NE)-N-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydroxylamine
SMILESCc1ccc(-c2ccc(/C=N/O)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10N2O4/c1-8-2-3-9(6-11(8)14(16)17)12-5-4-10(18-12)7-13-15/h2-7,15H,1H3/b13-7+
InChIKeyFGXBDJBVDWGMTN-NTUHNPAUSA-N
XLogP2.97
TPSA88.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydroxylamine (CID 46499861) is (NE)-N-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydroxylamine is Cc1ccc(-c2ccc(/C=N/O)o2)cc1[N+](=O)[O-].
What is the InChIKey of (NE)-N-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydroxylamine?
The InChIKey is FGXBDJBVDWGMTN-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-8-2-3-9(6-11(8)14(16)17)12-5-4-10(18-12)7-13-15/h2-7,15H,1H3/b13-7+.
What are the key properties of (NE)-N-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydroxylamine?
(NE)-N-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydroxylamine has a molecular weight of 246.22 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydroxylamine is sourced from PubChem (CID 46499861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).