2-[1-chloro-2-(2-nitrophenyl)ethyl]bicyclo[2.2.1]heptane

C15H18ClNO2 — CID 63519705

IUPAC2-[1-chloro-2-(2-nitrophenyl)ethyl]bicyclo[2.2.1]heptane
SMILESO=[N+]([O-])c1ccccc1CC(Cl)C1CC2CCC1C2
InChIInChI=1S/C15H18ClNO2/c16-14(13-8-10-5-6-11(13)7-10)9-12-3-1-2-4-15(12)17(18)19/h1-4,10-11,13-14H,5-9H2
InChIKeyUQBXGTBRHPJWOM-UHFFFAOYSA-N
MW279.77 g/mol
LogP4.18
Rot. Bonds4

About 2-[1-chloro-2-(2-nitrophenyl)ethyl]bicyclo[2.2.1]heptane

2-[1-chloro-2-(2-nitrophenyl)ethyl]bicyclo[2.2.1]heptane (PubChem CID 63519705) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is 2-[1-chloro-2-(2-nitrophenyl)ethyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[1-chloro-2-(2-nitrophenyl)ethyl]bicyclo[2.2.1]heptane
PubChem CID63519705
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Name2-[1-chloro-2-(2-nitrophenyl)ethyl]bicyclo[2.2.1]heptane
SMILESO=[N+]([O-])c1ccccc1CC(Cl)C1CC2CCC1C2
InChIInChI=1S/C15H18ClNO2/c16-14(13-8-10-5-6-11(13)7-10)9-12-3-1-2-4-15(12)17(18)19/h1-4,10-11,13-14H,5-9H2
InChIKeyUQBXGTBRHPJWOM-UHFFFAOYSA-N
XLogP4.18
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 54.18
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

N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-nitrophenyl)acetamide
CID 98752046
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-nitrophenyl)acetamide
CID 98752047
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-nitrophenyl)acetamide
CID 976012
4-[1-chloro-2-(2-nitrophenyl)ethyl]-2-methyloxolane
CID 114822953
N-[(2-nitrophenyl)methyl]adamantan-2-amine
CID 792005
[2-chloro-3-(2-nitrophenyl)propyl]cycloheptane
CID 114458957
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 98134363
1-(2-bicyclo[2.2.1]heptanyl)-4-[(2-nitrophenyl)methyl]piperazine
CID 2902564
(1S,2R,4S)-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 129376999
1-(2-chloro-3-methoxypropyl)-2-nitrobenzene
CID 63205567
1-(2-chloro-4-cyclohexylbutyl)-2-nitrobenzene
CID 63519722
1-(2,2-dibromoethyl)-2-nitrobenzene
CID 3803942

Frequently Asked Questions

What is the IUPAC name of 2-[1-chloro-2-(2-nitrophenyl)ethyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[1-chloro-2-(2-nitrophenyl)ethyl]bicyclo[2.2.1]heptane (CID 63519705) is 2-[1-chloro-2-(2-nitrophenyl)ethyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[1-chloro-2-(2-nitrophenyl)ethyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[1-chloro-2-(2-nitrophenyl)ethyl]bicyclo[2.2.1]heptane is O=[N+]([O-])c1ccccc1CC(Cl)C1CC2CCC1C2.
What is the InChIKey of 2-[1-chloro-2-(2-nitrophenyl)ethyl]bicyclo[2.2.1]heptane?
The InChIKey is UQBXGTBRHPJWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2/c16-14(13-8-10-5-6-11(13)7-10)9-12-3-1-2-4-15(12)17(18)19/h1-4,10-11,13-14H,5-9H2.
What are the key properties of 2-[1-chloro-2-(2-nitrophenyl)ethyl]bicyclo[2.2.1]heptane?
2-[1-chloro-2-(2-nitrophenyl)ethyl]bicyclo[2.2.1]heptane has a molecular weight of 279.77 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-chloro-2-(2-nitrophenyl)ethyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 63519705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).