1-chloro-4-(furan-2-yl)cyclohexa-2,5-diene-1,4-diamine

C10H11ClN2O — CID 154520184

IUPAC1-chloro-4-(furan-2-yl)cyclohexa-2,5-diene-1,4-diamine
SMILESNC1(Cl)C=CC(N)(c2ccco2)C=C1
InChIInChI=1S/C10H11ClN2O/c11-10(13)5-3-9(12,4-6-10)8-2-1-7-14-8/h1-7H,12-13H2
InChIKeyZQSAWELDJICHCA-UHFFFAOYSA-N
MW210.66 g/mol
LogP1.45
Rot. Bonds1

About 1-chloro-4-(furan-2-yl)cyclohexa-2,5-diene-1,4-diamine

1-chloro-4-(furan-2-yl)cyclohexa-2,5-diene-1,4-diamine (PubChem CID 154520184) has the molecular formula C10H11ClN2O and a molecular weight of 210.66 g/mol. Its IUPAC name is 1-chloro-4-(furan-2-yl)cyclohexa-2,5-diene-1,4-diamine.

Molecular Properties

Compound Name1-chloro-4-(furan-2-yl)cyclohexa-2,5-diene-1,4-diamine
PubChem CID154520184
Molecular FormulaC10H11ClN2O
Molecular Weight210.66 g/mol
Exact Mass210.06
IUPAC Name1-chloro-4-(furan-2-yl)cyclohexa-2,5-diene-1,4-diamine
SMILESNC1(Cl)C=CC(N)(c2ccco2)C=C1
InChIInChI=1S/C10H11ClN2O/c11-10(13)5-3-9(12,4-6-10)8-2-1-7-14-8/h1-7H,12-13H2
InChIKeyZQSAWELDJICHCA-UHFFFAOYSA-N
XLogP1.45
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(furan-2-yl)cyclohexa-2,5-diene-1,4-diamine?
The IUPAC name of 1-chloro-4-(furan-2-yl)cyclohexa-2,5-diene-1,4-diamine (CID 154520184) is 1-chloro-4-(furan-2-yl)cyclohexa-2,5-diene-1,4-diamine.
What is the SMILES notation for 1-chloro-4-(furan-2-yl)cyclohexa-2,5-diene-1,4-diamine?
The canonical SMILES for 1-chloro-4-(furan-2-yl)cyclohexa-2,5-diene-1,4-diamine is NC1(Cl)C=CC(N)(c2ccco2)C=C1.
What is the InChIKey of 1-chloro-4-(furan-2-yl)cyclohexa-2,5-diene-1,4-diamine?
The InChIKey is ZQSAWELDJICHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O/c11-10(13)5-3-9(12,4-6-10)8-2-1-7-14-8/h1-7H,12-13H2.
What are the key properties of 1-chloro-4-(furan-2-yl)cyclohexa-2,5-diene-1,4-diamine?
1-chloro-4-(furan-2-yl)cyclohexa-2,5-diene-1,4-diamine has a molecular weight of 210.66 g/mol, XLogP of 1.45, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(furan-2-yl)cyclohexa-2,5-diene-1,4-diamine is sourced from PubChem (CID 154520184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).