(NE)-N-[(5-chloro-1,3-benzoxazol-2-yl)methylidene]hydroxylamine

C8H5ClN2O2 — CID 135439820

IUPAC(NE)-N-[(5-chloro-1,3-benzoxazol-2-yl)methylidene]hydroxylamine
SMILESO/N=C/c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C8H5ClN2O2/c9-5-1-2-7-6(3-5)11-8(13-7)4-10-12/h1-4,12H/b10-4+
InChIKeyWZEYFHXRDKABGA-ONNFQVAWSA-N
MW196.59 g/mol
LogP2.29
Rot. Bonds1

About (NE)-N-[(5-chloro-1,3-benzoxazol-2-yl)methylidene]hydroxylamine

(NE)-N-[(5-chloro-1,3-benzoxazol-2-yl)methylidene]hydroxylamine (PubChem CID 135439820) has the molecular formula C8H5ClN2O2 and a molecular weight of 196.59 g/mol. Its IUPAC name is (NE)-N-[(5-chloro-1,3-benzoxazol-2-yl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(5-chloro-1,3-benzoxazol-2-yl)methylidene]hydroxylamine
PubChem CID135439820
Molecular FormulaC8H5ClN2O2
Molecular Weight196.59 g/mol
Exact Mass196.00
IUPAC Name(NE)-N-[(5-chloro-1,3-benzoxazol-2-yl)methylidene]hydroxylamine
SMILESO/N=C/c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C8H5ClN2O2/c9-5-1-2-7-6(3-5)11-8(13-7)4-10-12/h1-4,12H/b10-4+
InChIKeyWZEYFHXRDKABGA-ONNFQVAWSA-N
XLogP2.29
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.59
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-1,3-benzoxazol-2-yl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(5-chloro-1,3-benzoxazol-2-yl)methylidene]hydroxylamine (CID 135439820) is (NE)-N-[(5-chloro-1,3-benzoxazol-2-yl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(5-chloro-1,3-benzoxazol-2-yl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(5-chloro-1,3-benzoxazol-2-yl)methylidene]hydroxylamine is O/N=C/c1nc2cc(Cl)ccc2o1.
What is the InChIKey of (NE)-N-[(5-chloro-1,3-benzoxazol-2-yl)methylidene]hydroxylamine?
The InChIKey is WZEYFHXRDKABGA-ONNFQVAWSA-N. The full InChI is InChI=1S/C8H5ClN2O2/c9-5-1-2-7-6(3-5)11-8(13-7)4-10-12/h1-4,12H/b10-4+.
What are the key properties of (NE)-N-[(5-chloro-1,3-benzoxazol-2-yl)methylidene]hydroxylamine?
(NE)-N-[(5-chloro-1,3-benzoxazol-2-yl)methylidene]hydroxylamine has a molecular weight of 196.59 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(5-chloro-1,3-benzoxazol-2-yl)methylidene]hydroxylamine is sourced from PubChem (CID 135439820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).