(NE)-N-[(4-bromophenyl)-[(1S,2S)-2-(2,4-dichlorophenyl)cyclopropyl]methylidene]hydroxylamine

C16H12BrCl2NO — CID 40782577

IUPAC(NE)-N-[(4-bromophenyl)-[(1S,2S)-2-(2,4-dichlorophenyl)cyclopropyl]methylidene]hydroxylamine
SMILESO/N=C(/c1ccc(Br)cc1)[C@H]1C[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H12BrCl2NO/c17-10-3-1-9(2-4-10)16(20-21)14-8-13(14)12-6-5-11(18)7-15(12)19/h1-7,13-14,21H,8H2/b20-16-/t13-,14+/m1/s1
InChIKeyUXPGXJRXNXZJNI-YCVOCTCCSA-N
MW385.09 g/mol
LogP5.74
Rot. Bonds3

About (NE)-N-[(4-bromophenyl)-[(1S,2S)-2-(2,4-dichlorophenyl)cyclopropyl]methylidene]hydroxylamine

(NE)-N-[(4-bromophenyl)-[(1S,2S)-2-(2,4-dichlorophenyl)cyclopropyl]methylidene]hydroxylamine (PubChem CID 40782577) has the molecular formula C16H12BrCl2NO and a molecular weight of 385.09 g/mol. Its IUPAC name is (NE)-N-[(4-bromophenyl)-[(1S,2S)-2-(2,4-dichlorophenyl)cyclopropyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(4-bromophenyl)-[(1S,2S)-2-(2,4-dichlorophenyl)cyclopropyl]methylidene]hydroxylamine
PubChem CID40782577
Molecular FormulaC16H12BrCl2NO
Molecular Weight385.09 g/mol
Exact Mass382.95
IUPAC Name(NE)-N-[(4-bromophenyl)-[(1S,2S)-2-(2,4-dichlorophenyl)cyclopropyl]methylidene]hydroxylamine
SMILESO/N=C(/c1ccc(Br)cc1)[C@H]1C[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H12BrCl2NO/c17-10-3-1-9(2-4-10)16(20-21)14-8-13(14)12-6-5-11(18)7-15(12)19/h1-7,13-14,21H,8H2/b20-16-/t13-,14+/m1/s1
InChIKeyUXPGXJRXNXZJNI-YCVOCTCCSA-N
XLogP5.74
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.09
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(4-bromophenyl)-[(1S,2S)-2-(2,4-dichlorophenyl)cyclopropyl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(4-bromophenyl)-[(1S,2S)-2-(2,4-dichlorophenyl)cyclopropyl]methylidene]hydroxylamine (CID 40782577) is (NE)-N-[(4-bromophenyl)-[(1S,2S)-2-(2,4-dichlorophenyl)cyclopropyl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(4-bromophenyl)-[(1S,2S)-2-(2,4-dichlorophenyl)cyclopropyl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(4-bromophenyl)-[(1S,2S)-2-(2,4-dichlorophenyl)cyclopropyl]methylidene]hydroxylamine is O/N=C(/c1ccc(Br)cc1)[C@H]1C[C@@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of (NE)-N-[(4-bromophenyl)-[(1S,2S)-2-(2,4-dichlorophenyl)cyclopropyl]methylidene]hydroxylamine?
The InChIKey is UXPGXJRXNXZJNI-YCVOCTCCSA-N. The full InChI is InChI=1S/C16H12BrCl2NO/c17-10-3-1-9(2-4-10)16(20-21)14-8-13(14)12-6-5-11(18)7-15(12)19/h1-7,13-14,21H,8H2/b20-16-/t13-,14+/m1/s1.
What are the key properties of (NE)-N-[(4-bromophenyl)-[(1S,2S)-2-(2,4-dichlorophenyl)cyclopropyl]methylidene]hydroxylamine?
(NE)-N-[(4-bromophenyl)-[(1S,2S)-2-(2,4-dichlorophenyl)cyclopropyl]methylidene]hydroxylamine has a molecular weight of 385.09 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(4-bromophenyl)-[(1S,2S)-2-(2,4-dichlorophenyl)cyclopropyl]methylidene]hydroxylamine is sourced from PubChem (CID 40782577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).