1-[(4-bromophenyl)methyl]-5-nitroindole-3-carbonitrile

C16H10BrN3O2 — CID 172808477

IUPAC1-[(4-bromophenyl)methyl]-5-nitroindole-3-carbonitrile
SMILESN#Cc1cn(Cc2ccc(Br)cc2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C16H10BrN3O2/c17-13-3-1-11(2-4-13)9-19-10-12(8-18)15-7-14(20(21)22)5-6-16(15)19/h1-7,10H,9H2
InChIKeyRVNHYWLCYLEHJS-UHFFFAOYSA-N
MW356.18 g/mol
LogP4.23
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]-5-nitroindole-3-carbonitrile

1-[(4-bromophenyl)methyl]-5-nitroindole-3-carbonitrile (PubChem CID 172808477) has the molecular formula C16H10BrN3O2 and a molecular weight of 356.18 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-5-nitroindole-3-carbonitrile.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-5-nitroindole-3-carbonitrile
PubChem CID172808477
Molecular FormulaC16H10BrN3O2
Molecular Weight356.18 g/mol
Exact Mass355.00
IUPAC Name1-[(4-bromophenyl)methyl]-5-nitroindole-3-carbonitrile
SMILESN#Cc1cn(Cc2ccc(Br)cc2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C16H10BrN3O2/c17-13-3-1-11(2-4-13)9-19-10-12(8-18)15-7-14(20(21)22)5-6-16(15)19/h1-7,10H,9H2
InChIKeyRVNHYWLCYLEHJS-UHFFFAOYSA-N
XLogP4.23
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 1-[(4-bromophenyl)methyl]-5-nitroindole-3-carbonitrile?
The IUPAC name of 1-[(4-bromophenyl)methyl]-5-nitroindole-3-carbonitrile (CID 172808477) is 1-[(4-bromophenyl)methyl]-5-nitroindole-3-carbonitrile.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-5-nitroindole-3-carbonitrile?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-5-nitroindole-3-carbonitrile is N#Cc1cn(Cc2ccc(Br)cc2)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-5-nitroindole-3-carbonitrile?
The InChIKey is RVNHYWLCYLEHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrN3O2/c17-13-3-1-11(2-4-13)9-19-10-12(8-18)15-7-14(20(21)22)5-6-16(15)19/h1-7,10H,9H2.
What are the key properties of 1-[(4-bromophenyl)methyl]-5-nitroindole-3-carbonitrile?
1-[(4-bromophenyl)methyl]-5-nitroindole-3-carbonitrile has a molecular weight of 356.18 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-5-nitroindole-3-carbonitrile is sourced from PubChem (CID 172808477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).