(NE)-N-[(5-chloro-3-methyl-1-benzofuran-2-yl)-(4-chlorophenyl)methylidene]hydroxylamine

C16H11Cl2NO2 — CID 11659744

IUPAC(NE)-N-[(5-chloro-3-methyl-1-benzofuran-2-yl)-(4-chlorophenyl)methylidene]hydroxylamine
SMILESCc1c(/C(=N/O)c2ccc(Cl)cc2)oc2ccc(Cl)cc12
InChIInChI=1S/C16H11Cl2NO2/c1-9-13-8-12(18)6-7-14(13)21-16(9)15(19-20)10-2-4-11(17)5-3-10/h2-8,20H,1H3/b19-15+
InChIKeyJKWPBHOVPKRNAA-XDJHFCHBSA-N
MW320.18 g/mol
LogP5.27
Rot. Bonds2

About (NE)-N-[(5-chloro-3-methyl-1-benzofuran-2-yl)-(4-chlorophenyl)methylidene]hydroxylamine

(NE)-N-[(5-chloro-3-methyl-1-benzofuran-2-yl)-(4-chlorophenyl)methylidene]hydroxylamine (PubChem CID 11659744) has the molecular formula C16H11Cl2NO2 and a molecular weight of 320.18 g/mol. Its IUPAC name is (NE)-N-[(5-chloro-3-methyl-1-benzofuran-2-yl)-(4-chlorophenyl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(5-chloro-3-methyl-1-benzofuran-2-yl)-(4-chlorophenyl)methylidene]hydroxylamine
PubChem CID11659744
Molecular FormulaC16H11Cl2NO2
Molecular Weight320.18 g/mol
Exact Mass319.02
IUPAC Name(NE)-N-[(5-chloro-3-methyl-1-benzofuran-2-yl)-(4-chlorophenyl)methylidene]hydroxylamine
SMILESCc1c(/C(=N/O)c2ccc(Cl)cc2)oc2ccc(Cl)cc12
InChIInChI=1S/C16H11Cl2NO2/c1-9-13-8-12(18)6-7-14(13)21-16(9)15(19-20)10-2-4-11(17)5-3-10/h2-8,20H,1H3/b19-15+
InChIKeyJKWPBHOVPKRNAA-XDJHFCHBSA-N
XLogP5.27
TPSA45.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.18
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-chloro-3-methyl-1-benzofuran-2-yl)-(4-chlorophenyl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(5-chloro-3-methyl-1-benzofuran-2-yl)-(4-chlorophenyl)methylidene]hydroxylamine (CID 11659744) is (NE)-N-[(5-chloro-3-methyl-1-benzofuran-2-yl)-(4-chlorophenyl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(5-chloro-3-methyl-1-benzofuran-2-yl)-(4-chlorophenyl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(5-chloro-3-methyl-1-benzofuran-2-yl)-(4-chlorophenyl)methylidene]hydroxylamine is Cc1c(/C(=N/O)c2ccc(Cl)cc2)oc2ccc(Cl)cc12.
What is the InChIKey of (NE)-N-[(5-chloro-3-methyl-1-benzofuran-2-yl)-(4-chlorophenyl)methylidene]hydroxylamine?
The InChIKey is JKWPBHOVPKRNAA-XDJHFCHBSA-N. The full InChI is InChI=1S/C16H11Cl2NO2/c1-9-13-8-12(18)6-7-14(13)21-16(9)15(19-20)10-2-4-11(17)5-3-10/h2-8,20H,1H3/b19-15+.
What are the key properties of (NE)-N-[(5-chloro-3-methyl-1-benzofuran-2-yl)-(4-chlorophenyl)methylidene]hydroxylamine?
(NE)-N-[(5-chloro-3-methyl-1-benzofuran-2-yl)-(4-chlorophenyl)methylidene]hydroxylamine has a molecular weight of 320.18 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(5-chloro-3-methyl-1-benzofuran-2-yl)-(4-chlorophenyl)methylidene]hydroxylamine is sourced from PubChem (CID 11659744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).