N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3,5-dichloropyridin-2-amine

C12H11Cl2N3 — CID 9463576

IUPACN-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3,5-dichloropyridin-2-amine
SMILESClc1cnc(N/N=C2/C[C@@H]3C=CC[C@H]23)c(Cl)c1
InChIInChI=1S/C12H11Cl2N3/c13-8-5-10(14)12(15-6-8)17-16-11-4-7-2-1-3-9(7)11/h1-2,5-7,9H,3-4H2,(H,15,17)/b16-11-/t7-,9-/m0/s1
InChIKeyZYNNSTGMKIWTGB-QNOFAVNISA-N
MW268.15 g/mol
LogP3.75
Rot. Bonds2

About N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3,5-dichloropyridin-2-amine

N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3,5-dichloropyridin-2-amine (PubChem CID 9463576) has the molecular formula C12H11Cl2N3 and a molecular weight of 268.15 g/mol. Its IUPAC name is N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3,5-dichloropyridin-2-amine.

Molecular Properties

Compound NameN-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3,5-dichloropyridin-2-amine
PubChem CID9463576
Molecular FormulaC12H11Cl2N3
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC NameN-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3,5-dichloropyridin-2-amine
SMILESClc1cnc(N/N=C2/C[C@@H]3C=CC[C@H]23)c(Cl)c1
InChIInChI=1S/C12H11Cl2N3/c13-8-5-10(14)12(15-6-8)17-16-11-4-7-2-1-3-9(7)11/h1-2,5-7,9H,3-4H2,(H,15,17)/b16-11-/t7-,9-/m0/s1
InChIKeyZYNNSTGMKIWTGB-QNOFAVNISA-N
XLogP3.75
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]-3,5-dichloropyridin-2-amine?
The IUPAC name of N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3,5-dichloropyridin-2-amine (CID 9463576) is N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3,5-dichloropyridin-2-amine.
What is the SMILES notation for N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3,5-dichloropyridin-2-amine?
The canonical SMILES for N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3,5-dichloropyridin-2-amine is Clc1cnc(N/N=C2/C[C@@H]3C=CC[C@H]23)c(Cl)c1.
What is the InChIKey of N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3,5-dichloropyridin-2-amine?
The InChIKey is ZYNNSTGMKIWTGB-QNOFAVNISA-N. The full InChI is InChI=1S/C12H11Cl2N3/c13-8-5-10(14)12(15-6-8)17-16-11-4-7-2-1-3-9(7)11/h1-2,5-7,9H,3-4H2,(H,15,17)/b16-11-/t7-,9-/m0/s1.
What are the key properties of N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3,5-dichloropyridin-2-amine?
N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3,5-dichloropyridin-2-amine has a molecular weight of 268.15 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 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]-3,5-dichloropyridin-2-amine is sourced from PubChem (CID 9463576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).