N-[dichloro-(4-methylphenyl)methyl]hydroxylamine

C8H9Cl2NO — CID 150826987

IUPACN-[dichloro-(4-methylphenyl)methyl]hydroxylamine
SMILESCC1=CC=C(C=C1)C(NO)(Cl)Cl
InChIInChI=1S/C8H9Cl2NO/c1-6-2-4-7(5-3-6)8(9,10)11-12/h2-5,11-12H,1H3
InChIKeyKLDBDJCKVKYFRY-UHFFFAOYSA-N
MW206.07 g/mol
LogP2.40
Rot. Bonds2

About N-[dichloro-(4-methylphenyl)methyl]hydroxylamine

N-[dichloro-(4-methylphenyl)methyl]hydroxylamine (PubChem CID 150826987) has the molecular formula C8H9Cl2NO and a molecular weight of 206.07 g/mol. Its IUPAC name is N-[dichloro-(4-methylphenyl)methyl]hydroxylamine.

Molecular Properties

Compound NameN-[dichloro-(4-methylphenyl)methyl]hydroxylamine
PubChem CID150826987
Molecular FormulaC8H9Cl2NO
Molecular Weight206.07 g/mol
Exact Mass205.01
IUPAC NameN-[dichloro-(4-methylphenyl)methyl]hydroxylamine
SMILESCC1=CC=C(C=C1)C(NO)(Cl)Cl
InChIInChI=1S/C8H9Cl2NO/c1-6-2-4-7(5-3-6)8(9,10)11-12/h2-5,11-12H,1H3
InChIKeyKLDBDJCKVKYFRY-UHFFFAOYSA-N
XLogP2.40
TPSA32.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity144

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.07
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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 N-[dichloro-(4-methylphenyl)methyl]hydroxylamine?
The IUPAC name of N-[dichloro-(4-methylphenyl)methyl]hydroxylamine (CID 150826987) is N-[dichloro-(4-methylphenyl)methyl]hydroxylamine.
What is the SMILES notation for N-[dichloro-(4-methylphenyl)methyl]hydroxylamine?
The canonical SMILES for N-[dichloro-(4-methylphenyl)methyl]hydroxylamine is CC1=CC=C(C=C1)C(NO)(Cl)Cl.
What is the InChIKey of N-[dichloro-(4-methylphenyl)methyl]hydroxylamine?
The InChIKey is KLDBDJCKVKYFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2NO/c1-6-2-4-7(5-3-6)8(9,10)11-12/h2-5,11-12H,1H3.
What are the key properties of N-[dichloro-(4-methylphenyl)methyl]hydroxylamine?
N-[dichloro-(4-methylphenyl)methyl]hydroxylamine has a molecular weight of 206.07 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dichloro-(4-methylphenyl)methyl]hydroxylamine is sourced from PubChem (CID 150826987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).