N-chloro-3-(2-diazoethyl)aniline

C8H8ClN3 — CID 91546613

IUPACN-chloro-3-(2-diazoethyl)aniline
SMILES[N-]=[N+]=CCc1cccc(NCl)c1
InChIInChI=1S/C8H8ClN3/c9-12-8-3-1-2-7(6-8)4-5-11-10/h1-3,5-6,12H,4H2
InChIKeyWCBHCNLUQPNRPT-UHFFFAOYSA-N
MW181.63 g/mol
LogP2.10
Rot. Bonds3

About N-chloro-3-(2-diazoethyl)aniline

N-chloro-3-(2-diazoethyl)aniline (PubChem CID 91546613) has the molecular formula C8H8ClN3 and a molecular weight of 181.63 g/mol. Its IUPAC name is N-chloro-3-(2-diazoethyl)aniline.

Molecular Properties

Compound NameN-chloro-3-(2-diazoethyl)aniline
PubChem CID91546613
Molecular FormulaC8H8ClN3
Molecular Weight181.63 g/mol
Exact Mass181.04
IUPAC NameN-chloro-3-(2-diazoethyl)aniline
SMILES[N-]=[N+]=CCc1cccc(NCl)c1
InChIInChI=1S/C8H8ClN3/c9-12-8-3-1-2-7(6-8)4-5-11-10/h1-3,5-6,12H,4H2
InChIKeyWCBHCNLUQPNRPT-UHFFFAOYSA-N
XLogP2.10
TPSA48.43 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.63
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-chloro-3-(2-diazoethyl)aniline?
The IUPAC name of N-chloro-3-(2-diazoethyl)aniline (CID 91546613) is N-chloro-3-(2-diazoethyl)aniline.
What is the SMILES notation for N-chloro-3-(2-diazoethyl)aniline?
The canonical SMILES for N-chloro-3-(2-diazoethyl)aniline is [N-]=[N+]=CCc1cccc(NCl)c1.
What is the InChIKey of N-chloro-3-(2-diazoethyl)aniline?
The InChIKey is WCBHCNLUQPNRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3/c9-12-8-3-1-2-7(6-8)4-5-11-10/h1-3,5-6,12H,4H2.
What are the key properties of N-chloro-3-(2-diazoethyl)aniline?
N-chloro-3-(2-diazoethyl)aniline has a molecular weight of 181.63 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-3-(2-diazoethyl)aniline is sourced from PubChem (CID 91546613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).