1-bromo-2-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-indene

C16H13BrClNO2 — CID 63745151

IUPAC1-bromo-2-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-indene
SMILESO=[N+]([O-])c1cccc(Cl)c1CC1Cc2ccccc2C1Br
InChIInChI=1S/C16H13BrClNO2/c17-16-11(8-10-4-1-2-5-12(10)16)9-13-14(18)6-3-7-15(13)19(20)21/h1-7,11,16H,8-9H2
InChIKeyHPFWSGXOKNAQIK-UHFFFAOYSA-N
MW366.64 g/mol
LogP5.10
Rot. Bonds3

About 1-bromo-2-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-indene

1-bromo-2-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-indene (PubChem CID 63745151) has the molecular formula C16H13BrClNO2 and a molecular weight of 366.64 g/mol. Its IUPAC name is 1-bromo-2-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name1-bromo-2-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-indene
PubChem CID63745151
Molecular FormulaC16H13BrClNO2
Molecular Weight366.64 g/mol
Exact Mass364.98
IUPAC Name1-bromo-2-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-indene
SMILESO=[N+]([O-])c1cccc(Cl)c1CC1Cc2ccccc2C1Br
InChIInChI=1S/C16H13BrClNO2/c17-16-11(8-10-4-1-2-5-12(10)16)9-13-14(18)6-3-7-15(13)19(20)21/h1-7,11,16H,8-9H2
InChIKeyHPFWSGXOKNAQIK-UHFFFAOYSA-N
XLogP5.10
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.64
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-bromo-2-[(2-nitrophenyl)methyl]-2,3-dihydro-1H-indene
CID 63471642
1-bromo-2-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dihydro-1H-indene
CID 107350555
1-bromo-2-[(2-chlorophenyl)methyl]-2,3-dihydro-1H-indene
CID 55192449
1-bromo-2-[(3-nitrophenyl)methyl]-2,3-dihydro-1H-indene
CID 63471251
N-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 63746470
1-chloro-2-[(2-chloro-5-propylcyclohexyl)methyl]-3-nitrobenzene
CID 63747195
1-chloro-2-[(5-chloro-2-nitrophenyl)methyl]-2,3-dihydro-1H-indene
CID 79555363
4-[(2-chloro-6-nitrophenyl)methyl]thiolan-3-one
CID 83196159
2-[(4-bromo-2-nitrophenyl)methyl]-1-chloro-2,3-dihydro-1H-indene
CID 114382434
2-[2-(2-nitrophenyl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 63062129
2-(bromomethyl)-1,3-dinitrobenzene
CID 10848958
(2-chloro-6-nitrophenyl)methylhydrazine
CID 63746619

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-indene?
The IUPAC name of 1-bromo-2-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-indene (CID 63745151) is 1-bromo-2-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-indene.
What is the SMILES notation for 1-bromo-2-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-indene?
The canonical SMILES for 1-bromo-2-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-indene is O=[N+]([O-])c1cccc(Cl)c1CC1Cc2ccccc2C1Br.
What is the InChIKey of 1-bromo-2-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-indene?
The InChIKey is HPFWSGXOKNAQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO2/c17-16-11(8-10-4-1-2-5-12(10)16)9-13-14(18)6-3-7-15(13)19(20)21/h1-7,11,16H,8-9H2.
What are the key properties of 1-bromo-2-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-indene?
1-bromo-2-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-indene has a molecular weight of 366.64 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-indene is sourced from PubChem (CID 63745151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).