(NE)-N-[(3-bromo-4-phenylmethoxyphenyl)methylidene]hydroxylamine

C14H12BrNO2 — CID 6898112

IUPAC(NE)-N-[(3-bromo-4-phenylmethoxyphenyl)methylidene]hydroxylamine
SMILESO/N=C/c1ccc(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C14H12BrNO2/c15-13-8-12(9-16-17)6-7-14(13)18-10-11-4-2-1-3-5-11/h1-9,17H,10H2/b16-9+
InChIKeySZVLOIZHANQTKJ-CXUHLZMHSA-N
MW306.16 g/mol
LogP3.84
Rot. Bonds4

About (NE)-N-[(3-bromo-4-phenylmethoxyphenyl)methylidene]hydroxylamine

(NE)-N-[(3-bromo-4-phenylmethoxyphenyl)methylidene]hydroxylamine (PubChem CID 6898112) has the molecular formula C14H12BrNO2 and a molecular weight of 306.16 g/mol. Its IUPAC name is (NE)-N-[(3-bromo-4-phenylmethoxyphenyl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(3-bromo-4-phenylmethoxyphenyl)methylidene]hydroxylamine
PubChem CID6898112
Molecular FormulaC14H12BrNO2
Molecular Weight306.16 g/mol
Exact Mass305.01
IUPAC Name(NE)-N-[(3-bromo-4-phenylmethoxyphenyl)methylidene]hydroxylamine
SMILESO/N=C/c1ccc(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C14H12BrNO2/c15-13-8-12(9-16-17)6-7-14(13)18-10-11-4-2-1-3-5-11/h1-9,17H,10H2/b16-9+
InChIKeySZVLOIZHANQTKJ-CXUHLZMHSA-N
XLogP3.84
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 53.84
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-[(3-bromo-4-phenylmethoxyphenyl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(3-bromo-4-phenylmethoxyphenyl)methylidene]hydroxylamine (CID 6898112) is (NE)-N-[(3-bromo-4-phenylmethoxyphenyl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(3-bromo-4-phenylmethoxyphenyl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(3-bromo-4-phenylmethoxyphenyl)methylidene]hydroxylamine is O/N=C/c1ccc(OCc2ccccc2)c(Br)c1.
What is the InChIKey of (NE)-N-[(3-bromo-4-phenylmethoxyphenyl)methylidene]hydroxylamine?
The InChIKey is SZVLOIZHANQTKJ-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H12BrNO2/c15-13-8-12(9-16-17)6-7-14(13)18-10-11-4-2-1-3-5-11/h1-9,17H,10H2/b16-9+.
What are the key properties of (NE)-N-[(3-bromo-4-phenylmethoxyphenyl)methylidene]hydroxylamine?
(NE)-N-[(3-bromo-4-phenylmethoxyphenyl)methylidene]hydroxylamine has a molecular weight of 306.16 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(3-bromo-4-phenylmethoxyphenyl)methylidene]hydroxylamine is sourced from PubChem (CID 6898112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).