1-chloro-2-[(5-chloro-2-nitrophenyl)methyl]-2,3-dihydro-1H-indene

C16H13Cl2NO2 — CID 79555363

IUPAC1-chloro-2-[(5-chloro-2-nitrophenyl)methyl]-2,3-dihydro-1H-indene
SMILESO=[N+]([O-])c1ccc(Cl)cc1CC1Cc2ccccc2C1Cl
InChIInChI=1S/C16H13Cl2NO2/c17-13-5-6-15(19(20)21)11(9-13)8-12-7-10-3-1-2-4-14(10)16(12)18/h1-6,9,12,16H,7-8H2
InChIKeyZHSGITBGXCPDMZ-UHFFFAOYSA-N
MW322.19 g/mol
LogP4.94
Rot. Bonds3

About 1-chloro-2-[(5-chloro-2-nitrophenyl)methyl]-2,3-dihydro-1H-indene

1-chloro-2-[(5-chloro-2-nitrophenyl)methyl]-2,3-dihydro-1H-indene (PubChem CID 79555363) has the molecular formula C16H13Cl2NO2 and a molecular weight of 322.19 g/mol. Its IUPAC name is 1-chloro-2-[(5-chloro-2-nitrophenyl)methyl]-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name1-chloro-2-[(5-chloro-2-nitrophenyl)methyl]-2,3-dihydro-1H-indene
PubChem CID79555363
Molecular FormulaC16H13Cl2NO2
Molecular Weight322.19 g/mol
Exact Mass321.03
IUPAC Name1-chloro-2-[(5-chloro-2-nitrophenyl)methyl]-2,3-dihydro-1H-indene
SMILESO=[N+]([O-])c1ccc(Cl)cc1CC1Cc2ccccc2C1Cl
InChIInChI=1S/C16H13Cl2NO2/c17-13-5-6-15(19(20)21)11(9-13)8-12-7-10-3-1-2-4-14(10)16(12)18/h1-6,9,12,16H,7-8H2
InChIKeyZHSGITBGXCPDMZ-UHFFFAOYSA-N
XLogP4.94
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 54.94
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

2-[(4-bromo-2-nitrophenyl)methyl]-1-chloro-2,3-dihydro-1H-indene
CID 114382434
(1R,2S)-1-[(5-chloro-2-nitrophenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 111440129
1-bromo-2-[(2-nitrophenyl)methyl]-2,3-dihydro-1H-indene
CID 63471642
2-[(5-chloro-2-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-ol
CID 79555362
4-benzyl-1-[(5-chloro-2-nitrophenyl)methyl]piperidine
CID 753940
2-[2-(2-nitrophenyl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 63062129
1-bromo-2-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-indene
CID 63745151
1-bromo-2-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dihydro-1H-indene
CID 107350555
2-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-chloro-1-nitrobenzene
CID 79556177
1-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63459141
2-[(5-chloro-2-nitrophenyl)methyl]pyridine
CID 67148374
2-(benzenesulfonylmethyl)-4-chloro-1-nitrobenzene
CID 2324900

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[(5-chloro-2-nitrophenyl)methyl]-2,3-dihydro-1H-indene?
The IUPAC name of 1-chloro-2-[(5-chloro-2-nitrophenyl)methyl]-2,3-dihydro-1H-indene (CID 79555363) is 1-chloro-2-[(5-chloro-2-nitrophenyl)methyl]-2,3-dihydro-1H-indene.
What is the SMILES notation for 1-chloro-2-[(5-chloro-2-nitrophenyl)methyl]-2,3-dihydro-1H-indene?
The canonical SMILES for 1-chloro-2-[(5-chloro-2-nitrophenyl)methyl]-2,3-dihydro-1H-indene is O=[N+]([O-])c1ccc(Cl)cc1CC1Cc2ccccc2C1Cl.
What is the InChIKey of 1-chloro-2-[(5-chloro-2-nitrophenyl)methyl]-2,3-dihydro-1H-indene?
The InChIKey is ZHSGITBGXCPDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO2/c17-13-5-6-15(19(20)21)11(9-13)8-12-7-10-3-1-2-4-14(10)16(12)18/h1-6,9,12,16H,7-8H2.
What are the key properties of 1-chloro-2-[(5-chloro-2-nitrophenyl)methyl]-2,3-dihydro-1H-indene?
1-chloro-2-[(5-chloro-2-nitrophenyl)methyl]-2,3-dihydro-1H-indene has a molecular weight of 322.19 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[(5-chloro-2-nitrophenyl)methyl]-2,3-dihydro-1H-indene is sourced from PubChem (CID 79555363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).