1-chloro-2-(1-nitroethyl)benzene

C8H8ClNO2 — CID 21252639

IUPAC1-chloro-2-(1-nitroethyl)benzene
SMILESCC(c1ccccc1Cl)[N+](=O)[O-]
InChIInChI=1S/C8H8ClNO2/c1-6(10(11)12)7-4-2-3-5-8(7)9/h2-6H,1H3
InChIKeyMDFSWNXSKCBUJR-UHFFFAOYSA-N
MW185.61 g/mol
LogP2.68
Rot. Bonds2

About 1-chloro-2-(1-nitroethyl)benzene

1-chloro-2-(1-nitroethyl)benzene (PubChem CID 21252639) has the molecular formula C8H8ClNO2 and a molecular weight of 185.61 g/mol. Its IUPAC name is 1-chloro-2-(1-nitroethyl)benzene.

Molecular Properties

Compound Name1-chloro-2-(1-nitroethyl)benzene
PubChem CID21252639
Molecular FormulaC8H8ClNO2
Molecular Weight185.61 g/mol
Exact Mass185.02
IUPAC Name1-chloro-2-(1-nitroethyl)benzene
SMILESCC(c1ccccc1Cl)[N+](=O)[O-]
InChIInChI=1S/C8H8ClNO2/c1-6(10(11)12)7-4-2-3-5-8(7)9/h2-6H,1H3
InChIKeyMDFSWNXSKCBUJR-UHFFFAOYSA-N
XLogP2.68
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.61
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-(1-nitroethyl)benzene
CID 15573827
(1S)-1-(2-chlorophenyl)-2-nitroethanol
CID 11550196
1,2-dichlorobenzene;nitromethane
CID 174874189
1-chloro-2-[(2S,3S)-1,3-dinitropentan-2-yl]benzene
CID 15940431
(4R)-4-(2-chlorophenyl)-5-nitropentan-2-one
CID 132524338
N-[1-(2-chlorophenyl)ethyl]-1-(4-nitrophenyl)ethanamine
CID 43297355
2-[2-(1-nitroethyl)phenyl]-1,3-dioxolane
CID 121219360
1-[1,2-dibromo-2-(2-chlorophenyl)ethyl]-2-nitrobenzene
CID 19937623
tert-butyl N-[(1S,2R)-1-(2-chlorophenyl)-2-nitropropyl]carbamate
CID 101454592
(1R)-1-(2-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine
CID 103578114
(3R)-3-(2-chlorophenyl)-4-nitrobutanoic acid
CID 94688236
1-(2-chlorophenyl)-N-methyl-2-(4-nitrophenyl)ethanamine
CID 61064826

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(1-nitroethyl)benzene?
The IUPAC name of 1-chloro-2-(1-nitroethyl)benzene (CID 21252639) is 1-chloro-2-(1-nitroethyl)benzene.
What is the SMILES notation for 1-chloro-2-(1-nitroethyl)benzene?
The canonical SMILES for 1-chloro-2-(1-nitroethyl)benzene is CC(c1ccccc1Cl)[N+](=O)[O-].
What is the InChIKey of 1-chloro-2-(1-nitroethyl)benzene?
The InChIKey is MDFSWNXSKCBUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2/c1-6(10(11)12)7-4-2-3-5-8(7)9/h2-6H,1H3.
What are the key properties of 1-chloro-2-(1-nitroethyl)benzene?
1-chloro-2-(1-nitroethyl)benzene has a molecular weight of 185.61 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(1-nitroethyl)benzene is sourced from PubChem (CID 21252639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).