2-[4-(3-bromo-4-isocyanophenoxy)cyclohexyl]-3H-isoindol-1-one

C21H19BrN2O2 — CID 167418020

IUPAC2-[4-(3-bromo-4-isocyanophenoxy)cyclohexyl]-3H-isoindol-1-one
SMILES[C-]#[N+]c1ccc(OC2CCC(N3Cc4ccccc4C3=O)CC2)cc1Br
InChIInChI=1S/C21H19BrN2O2/c1-23-20-11-10-17(12-19(20)22)26-16-8-6-15(7-9-16)24-13-14-4-2-3-5-18(14)21(24)25/h2-5,10-12,15-16H,6-9,13H2
InChIKeyRRTDHNVAUACHKX-UHFFFAOYSA-N
MW411.30 g/mol
LogP5.35
Rot. Bonds3

About 2-[4-(3-bromo-4-isocyanophenoxy)cyclohexyl]-3H-isoindol-1-one

2-[4-(3-bromo-4-isocyanophenoxy)cyclohexyl]-3H-isoindol-1-one (PubChem CID 167418020) has the molecular formula C21H19BrN2O2 and a molecular weight of 411.30 g/mol. Its IUPAC name is 2-[4-(3-bromo-4-isocyanophenoxy)cyclohexyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[4-(3-bromo-4-isocyanophenoxy)cyclohexyl]-3H-isoindol-1-one
PubChem CID167418020
Molecular FormulaC21H19BrN2O2
Molecular Weight411.30 g/mol
Exact Mass410.06
IUPAC Name2-[4-(3-bromo-4-isocyanophenoxy)cyclohexyl]-3H-isoindol-1-one
SMILES[C-]#[N+]c1ccc(OC2CCC(N3Cc4ccccc4C3=O)CC2)cc1Br
InChIInChI=1S/C21H19BrN2O2/c1-23-20-11-10-17(12-19(20)22)26-16-8-6-15(7-9-16)24-13-14-4-2-3-5-18(14)21(24)25/h2-5,10-12,15-16H,6-9,13H2
InChIKeyRRTDHNVAUACHKX-UHFFFAOYSA-N
XLogP5.35
TPSA33.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.30
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-4-isocyanophenoxy)cyclohexyl]-3H-isoindol-1-one?
The IUPAC name of 2-[4-(3-bromo-4-isocyanophenoxy)cyclohexyl]-3H-isoindol-1-one (CID 167418020) is 2-[4-(3-bromo-4-isocyanophenoxy)cyclohexyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[4-(3-bromo-4-isocyanophenoxy)cyclohexyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[4-(3-bromo-4-isocyanophenoxy)cyclohexyl]-3H-isoindol-1-one is [C-]#[N+]c1ccc(OC2CCC(N3Cc4ccccc4C3=O)CC2)cc1Br.
What is the InChIKey of 2-[4-(3-bromo-4-isocyanophenoxy)cyclohexyl]-3H-isoindol-1-one?
The InChIKey is RRTDHNVAUACHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O2/c1-23-20-11-10-17(12-19(20)22)26-16-8-6-15(7-9-16)24-13-14-4-2-3-5-18(14)21(24)25/h2-5,10-12,15-16H,6-9,13H2.
What are the key properties of 2-[4-(3-bromo-4-isocyanophenoxy)cyclohexyl]-3H-isoindol-1-one?
2-[4-(3-bromo-4-isocyanophenoxy)cyclohexyl]-3H-isoindol-1-one has a molecular weight of 411.30 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromo-4-isocyanophenoxy)cyclohexyl]-3H-isoindol-1-one is sourced from PubChem (CID 167418020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).