2-[(4-bromo-2-nitrophenyl)methyl]-1-chloro-2,3-dihydro-1H-indene

C16H13BrClNO2 — CID 114382434

IUPAC2-[(4-bromo-2-nitrophenyl)methyl]-1-chloro-2,3-dihydro-1H-indene
SMILESO=[N+]([O-])c1cc(Br)ccc1CC1Cc2ccccc2C1Cl
InChIInChI=1S/C16H13BrClNO2/c17-13-6-5-11(15(9-13)19(20)21)8-12-7-10-3-1-2-4-14(10)16(12)18/h1-6,9,12,16H,7-8H2
InChIKeyKNSFZVSCESWHQF-UHFFFAOYSA-N
MW366.64 g/mol
LogP5.05
Rot. Bonds3

About 2-[(4-bromo-2-nitrophenyl)methyl]-1-chloro-2,3-dihydro-1H-indene

2-[(4-bromo-2-nitrophenyl)methyl]-1-chloro-2,3-dihydro-1H-indene (PubChem CID 114382434) has the molecular formula C16H13BrClNO2 and a molecular weight of 366.64 g/mol. Its IUPAC name is 2-[(4-bromo-2-nitrophenyl)methyl]-1-chloro-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name2-[(4-bromo-2-nitrophenyl)methyl]-1-chloro-2,3-dihydro-1H-indene
PubChem CID114382434
Molecular FormulaC16H13BrClNO2
Molecular Weight366.64 g/mol
Exact Mass364.98
IUPAC Name2-[(4-bromo-2-nitrophenyl)methyl]-1-chloro-2,3-dihydro-1H-indene
SMILESO=[N+]([O-])c1cc(Br)ccc1CC1Cc2ccccc2C1Cl
InChIInChI=1S/C16H13BrClNO2/c17-13-6-5-11(15(9-13)19(20)21)8-12-7-10-3-1-2-4-14(10)16(12)18/h1-6,9,12,16H,7-8H2
InChIKeyKNSFZVSCESWHQF-UHFFFAOYSA-N
XLogP5.05
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 ≤ 55.05
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-chloro-2-[(5-chloro-2-nitrophenyl)methyl]-2,3-dihydro-1H-indene
CID 79555363
1-bromo-2-[(2-nitrophenyl)methyl]-2,3-dihydro-1H-indene
CID 63471642
2-[(4-bromo-2-nitrophenyl)methyl]cycloheptan-1-amine
CID 114381996
1-bromo-2-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dihydro-1H-indene
CID 107350555
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-nitroaniline
CID 60817613
3-[(4-bromo-2-nitrophenyl)methyl]oxan-4-ol
CID 106471353
2-[(4-bromo-2-nitrophenyl)methyl]-4-ethylcyclohexan-1-ol
CID 114382415
4-bromo-1-(2-bromo-2-cyclopropylethyl)-2-nitrobenzene
CID 63353165
4-[(4-bromo-2-nitrophenyl)methyl]-N-ethylthiolan-3-amine
CID 114382024
1-bromo-2-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-indene
CID 63745151
2-[2-(4-bromophenoxy)ethyl]-1-chloro-2,3-dihydro-1H-indene
CID 63459323
1-[(4-bromo-2-nitrophenyl)methyl]-2,3-dihydroinden-1-amine
CID 114382796

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-nitrophenyl)methyl]-1-chloro-2,3-dihydro-1H-indene?
The IUPAC name of 2-[(4-bromo-2-nitrophenyl)methyl]-1-chloro-2,3-dihydro-1H-indene (CID 114382434) is 2-[(4-bromo-2-nitrophenyl)methyl]-1-chloro-2,3-dihydro-1H-indene.
What is the SMILES notation for 2-[(4-bromo-2-nitrophenyl)methyl]-1-chloro-2,3-dihydro-1H-indene?
The canonical SMILES for 2-[(4-bromo-2-nitrophenyl)methyl]-1-chloro-2,3-dihydro-1H-indene is O=[N+]([O-])c1cc(Br)ccc1CC1Cc2ccccc2C1Cl.
What is the InChIKey of 2-[(4-bromo-2-nitrophenyl)methyl]-1-chloro-2,3-dihydro-1H-indene?
The InChIKey is KNSFZVSCESWHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO2/c17-13-6-5-11(15(9-13)19(20)21)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 2-[(4-bromo-2-nitrophenyl)methyl]-1-chloro-2,3-dihydro-1H-indene?
2-[(4-bromo-2-nitrophenyl)methyl]-1-chloro-2,3-dihydro-1H-indene has a molecular weight of 366.64 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-nitrophenyl)methyl]-1-chloro-2,3-dihydro-1H-indene is sourced from PubChem (CID 114382434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).