6-bromo-1-[(2-chloro-6-nitrophenyl)methyl]indole

C15H10BrClN2O2 — CID 116621911

IUPAC6-bromo-1-[(2-chloro-6-nitrophenyl)methyl]indole
SMILESO=[N+]([O-])c1cccc(Cl)c1Cn1ccc2ccc(Br)cc21
InChIInChI=1S/C15H10BrClN2O2/c16-11-5-4-10-6-7-18(15(10)8-11)9-12-13(17)2-1-3-14(12)19(20)21/h1-8H,9H2
InChIKeyGCDDSFZRRQUQQU-UHFFFAOYSA-N
MW365.61 g/mol
LogP5.01
Rot. Bonds3

About 6-bromo-1-[(2-chloro-6-nitrophenyl)methyl]indole

6-bromo-1-[(2-chloro-6-nitrophenyl)methyl]indole (PubChem CID 116621911) has the molecular formula C15H10BrClN2O2 and a molecular weight of 365.61 g/mol. Its IUPAC name is 6-bromo-1-[(2-chloro-6-nitrophenyl)methyl]indole.

Molecular Properties

Compound Name6-bromo-1-[(2-chloro-6-nitrophenyl)methyl]indole
PubChem CID116621911
Molecular FormulaC15H10BrClN2O2
Molecular Weight365.61 g/mol
Exact Mass363.96
IUPAC Name6-bromo-1-[(2-chloro-6-nitrophenyl)methyl]indole
SMILESO=[N+]([O-])c1cccc(Cl)c1Cn1ccc2ccc(Br)cc21
InChIInChI=1S/C15H10BrClN2O2/c16-11-5-4-10-6-7-18(15(10)8-11)9-12-13(17)2-1-3-14(12)19(20)21/h1-8H,9H2
InChIKeyGCDDSFZRRQUQQU-UHFFFAOYSA-N
XLogP5.01
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.61
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

1-[(2,6-dichlorophenyl)methyl]-7-nitroindole
CID 114936176
1-[(4-bromophenyl)methyl]-6-nitroindole
CID 116621093
5-bromo-2-chloro-N-[(2-chloro-6-nitrophenyl)methyl]aniline
CID 63745465
1-[(2-chloro-6-nitrophenyl)methyl]pyrrole-2-carboxylic acid
CID 79104409
1-[(4-bromo-2-fluorophenyl)methyl]-6-nitroindole
CID 116620983
5-bromo-1-[(4-chloro-2-nitrophenyl)methyl]indole
CID 116619539
6-bromo-1-[(2-chloro-4-methylphenyl)methyl]indole
CID 106869999
6-chloro-1-[(4-chlorophenyl)methyl]-5-nitroindole
CID 67964828
2-[(6-bromoindol-1-yl)methyl]benzoic acid
CID 62047229
N-[[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 66400792
6-chloro-1-[(4-nitrophenyl)methyl]indole
CID 116620550
1-[(2-bromo-4-nitrophenyl)methyl]-6-chloroindole
CID 116620686

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[(2-chloro-6-nitrophenyl)methyl]indole?
The IUPAC name of 6-bromo-1-[(2-chloro-6-nitrophenyl)methyl]indole (CID 116621911) is 6-bromo-1-[(2-chloro-6-nitrophenyl)methyl]indole.
What is the SMILES notation for 6-bromo-1-[(2-chloro-6-nitrophenyl)methyl]indole?
The canonical SMILES for 6-bromo-1-[(2-chloro-6-nitrophenyl)methyl]indole is O=[N+]([O-])c1cccc(Cl)c1Cn1ccc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-1-[(2-chloro-6-nitrophenyl)methyl]indole?
The InChIKey is GCDDSFZRRQUQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClN2O2/c16-11-5-4-10-6-7-18(15(10)8-11)9-12-13(17)2-1-3-14(12)19(20)21/h1-8H,9H2.
What are the key properties of 6-bromo-1-[(2-chloro-6-nitrophenyl)methyl]indole?
6-bromo-1-[(2-chloro-6-nitrophenyl)methyl]indole has a molecular weight of 365.61 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[(2-chloro-6-nitrophenyl)methyl]indole is sourced from PubChem (CID 116621911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).