4-(4-bromo-2,3-dihydro-1H-inden-5-yl)-2-isocyanopyridine

C15H11BrN2 — CID 155761067

IUPAC4-(4-bromo-2,3-dihydro-1H-inden-5-yl)-2-isocyanopyridine
SMILES[C-]#[N+]c1cc(-c2ccc3c(c2Br)CCC3)ccn1
InChIInChI=1S/C15H11BrN2/c1-17-14-9-11(7-8-18-14)13-6-5-10-3-2-4-12(10)15(13)16/h5-9H,2-4H2
InChIKeyHGBVSPPZCKHNEY-UHFFFAOYSA-N
MW299.17 g/mol
LogP4.55
Rot. Bonds1

About 4-(4-bromo-2,3-dihydro-1H-inden-5-yl)-2-isocyanopyridine

4-(4-bromo-2,3-dihydro-1H-inden-5-yl)-2-isocyanopyridine (PubChem CID 155761067) has the molecular formula C15H11BrN2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 4-(4-bromo-2,3-dihydro-1H-inden-5-yl)-2-isocyanopyridine.

Molecular Properties

Compound Name4-(4-bromo-2,3-dihydro-1H-inden-5-yl)-2-isocyanopyridine
PubChem CID155761067
Molecular FormulaC15H11BrN2
Molecular Weight299.17 g/mol
Exact Mass298.01
IUPAC Name4-(4-bromo-2,3-dihydro-1H-inden-5-yl)-2-isocyanopyridine
SMILES[C-]#[N+]c1cc(-c2ccc3c(c2Br)CCC3)ccn1
InChIInChI=1S/C15H11BrN2/c1-17-14-9-11(7-8-18-14)13-6-5-10-3-2-4-12(10)15(13)16/h5-9H,2-4H2
InChIKeyHGBVSPPZCKHNEY-UHFFFAOYSA-N
XLogP4.55
TPSA17.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-{[(1E)-5-bromo-2,3-dihydro-1H-inden-1-ylidene]methyl}pyridine
CID 6539767
(3-Pyridylmethylene)indane 9b
CID 6539768
(4-Pyridylmethylene)indane 10a
CID 6539794
4-{[(1Z)-5-bromo-2,3-dihydro-1H-inden-1-ylidene]methyl}pyridine
CID 6539795
N-(5-Bromo-isoquinolin-1-yl)-guanidine
CID 44339233
1-Amino-5-bromoisoquinoline
CID 33778566
5-Bromoisoquinolin-3-amine
CID 53418447
8-Bromoisoquinolin-1-amine
CID 74892169
7-Bromo-5-methylisoquinolin-1-amine
CID 130908435
(Z)-N-(5-bromopyridin-2-yl)benzene-1-carboximidamide
CID 119056719
2-Amino-5-bromo-4-(2-fluorophenyl)pyridine
CID 121438701
5-[2,4-Bis(trifluoromethyl)phenyl]-3-bromopyridin-2-amine
CID 153466466

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2,3-dihydro-1H-inden-5-yl)-2-isocyanopyridine?
The IUPAC name of 4-(4-bromo-2,3-dihydro-1H-inden-5-yl)-2-isocyanopyridine (CID 155761067) is 4-(4-bromo-2,3-dihydro-1H-inden-5-yl)-2-isocyanopyridine.
What is the SMILES notation for 4-(4-bromo-2,3-dihydro-1H-inden-5-yl)-2-isocyanopyridine?
The canonical SMILES for 4-(4-bromo-2,3-dihydro-1H-inden-5-yl)-2-isocyanopyridine is [C-]#[N+]c1cc(-c2ccc3c(c2Br)CCC3)ccn1.
What is the InChIKey of 4-(4-bromo-2,3-dihydro-1H-inden-5-yl)-2-isocyanopyridine?
The InChIKey is HGBVSPPZCKHNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2/c1-17-14-9-11(7-8-18-14)13-6-5-10-3-2-4-12(10)15(13)16/h5-9H,2-4H2.
What are the key properties of 4-(4-bromo-2,3-dihydro-1H-inden-5-yl)-2-isocyanopyridine?
4-(4-bromo-2,3-dihydro-1H-inden-5-yl)-2-isocyanopyridine has a molecular weight of 299.17 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2,3-dihydro-1H-inden-5-yl)-2-isocyanopyridine is sourced from PubChem (CID 155761067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).