[(1R)-1-chloro-2-nitroethyl]benzene

C8H8ClNO2 — CID 164680326

IUPAC[(1R)-1-chloro-2-nitroethyl]benzene
SMILESO=[N+]([O-])C[C@H](Cl)c1ccccc1
InChIInChI=1S/C8H8ClNO2/c9-8(6-10(11)12)7-4-2-1-3-5-7/h1-5,8H,6H2/t8-/m0/s1
InChIKeyLRZDBGDTOIWNIY-QMMMGPOBSA-N
MW185.61 g/mol
LogP2.24
Rot. Bonds3

About [(1R)-1-chloro-2-nitroethyl]benzene

[(1R)-1-chloro-2-nitroethyl]benzene (PubChem CID 164680326) has the molecular formula C8H8ClNO2 and a molecular weight of 185.61 g/mol. Its IUPAC name is [(1R)-1-chloro-2-nitroethyl]benzene.

Molecular Properties

Compound Name[(1R)-1-chloro-2-nitroethyl]benzene
PubChem CID164680326
Molecular FormulaC8H8ClNO2
Molecular Weight185.61 g/mol
Exact Mass185.02
IUPAC Name[(1R)-1-chloro-2-nitroethyl]benzene
SMILESO=[N+]([O-])C[C@H](Cl)c1ccccc1
InChIInChI=1S/C8H8ClNO2/c9-8(6-10(11)12)7-4-2-1-3-5-7/h1-5,8H,6H2/t8-/m0/s1
InChIKeyLRZDBGDTOIWNIY-QMMMGPOBSA-N
XLogP2.24
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.61
LogP ≤ 52.24
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-nitro-1-phenylethyl)benzene
CID 11521460
(2R,3R)-1-nitro-3-phenylbutan-2-ol
CID 102161516
2-[(1S)-2-nitro-1-phenylethyl]phenol
CID 132503470
(3R)-4-nitro-3-phenylbutanoic acid
CID 26339937
4-nitro-3-phenylbutanal
CID 75046041
(2-nitro-1-phenylethyl) formate
CID 57260888
(2-nitro-1-phenylethyl) nitrite
CID 163739993
1-(3-chloro-3-phenylpropyl)-4-nitrobenzene
CID 12506435
trimethyl-(3-nitro-2-phenylpropyl)silane
CID 15526873
CID 134833437
CID 134833437
[(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene
CID 101422340
[(1R)-1-diethoxyphosphoryl-2-nitroethyl]benzene
CID 7031986

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-chloro-2-nitroethyl]benzene?
The IUPAC name of [(1R)-1-chloro-2-nitroethyl]benzene (CID 164680326) is [(1R)-1-chloro-2-nitroethyl]benzene.
What is the SMILES notation for [(1R)-1-chloro-2-nitroethyl]benzene?
The canonical SMILES for [(1R)-1-chloro-2-nitroethyl]benzene is O=[N+]([O-])C[C@H](Cl)c1ccccc1.
What is the InChIKey of [(1R)-1-chloro-2-nitroethyl]benzene?
The InChIKey is LRZDBGDTOIWNIY-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H8ClNO2/c9-8(6-10(11)12)7-4-2-1-3-5-7/h1-5,8H,6H2/t8-/m0/s1.
What are the key properties of [(1R)-1-chloro-2-nitroethyl]benzene?
[(1R)-1-chloro-2-nitroethyl]benzene has a molecular weight of 185.61 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-chloro-2-nitroethyl]benzene is sourced from PubChem (CID 164680326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).