N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-chloroaniline

C13H13ClN2 — CID 9070021

IUPACN-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-chloroaniline
SMILESClc1ccccc1N/N=C1/C[C@@H]2C=CC[C@H]12
InChIInChI=1S/C13H13ClN2/c14-11-6-1-2-7-12(11)15-16-13-8-9-4-3-5-10(9)13/h1-4,6-7,9-10,15H,5,8H2/b16-13-/t9-,10-/m0/s1
InChIKeyMKVCNEYSJGXAOS-XYMKADJISA-N
MW232.71 g/mol
LogP3.70
Rot. Bonds2

About N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-chloroaniline

N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-chloroaniline (PubChem CID 9070021) has the molecular formula C13H13ClN2 and a molecular weight of 232.71 g/mol. Its IUPAC name is N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-chloroaniline.

Molecular Properties

Compound NameN-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-chloroaniline
PubChem CID9070021
Molecular FormulaC13H13ClN2
Molecular Weight232.71 g/mol
Exact Mass232.08
IUPAC NameN-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-chloroaniline
SMILESClc1ccccc1N/N=C1/C[C@@H]2C=CC[C@H]12
InChIInChI=1S/C13H13ClN2/c14-11-6-1-2-7-12(11)15-16-13-8-9-4-3-5-10(9)13/h1-4,6-7,9-10,15H,5,8H2/b16-13-/t9-,10-/m0/s1
InChIKeyMKVCNEYSJGXAOS-XYMKADJISA-N
XLogP3.70
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-chloroaniline?
The IUPAC name of N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-chloroaniline (CID 9070021) is N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-chloroaniline.
What is the SMILES notation for N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-chloroaniline?
The canonical SMILES for N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-chloroaniline is Clc1ccccc1N/N=C1/C[C@@H]2C=CC[C@H]12.
What is the InChIKey of N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-chloroaniline?
The InChIKey is MKVCNEYSJGXAOS-XYMKADJISA-N. The full InChI is InChI=1S/C13H13ClN2/c14-11-6-1-2-7-12(11)15-16-13-8-9-4-3-5-10(9)13/h1-4,6-7,9-10,15H,5,8H2/b16-13-/t9-,10-/m0/s1.
What are the key properties of N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-chloroaniline?
N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-chloroaniline has a molecular weight of 232.71 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-chloroaniline is sourced from PubChem (CID 9070021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).