2-[(1S)-1-chloroethyl]-1-methyl-4-nitrobenzene

C9H10ClNO2 — CID 97184321

IUPAC2-[(1S)-1-chloroethyl]-1-methyl-4-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])cc1[C@H](C)Cl
InChIInChI=1S/C9H10ClNO2/c1-6-3-4-8(11(12)13)5-9(6)7(2)10/h3-5,7H,1-2H3/t7-/m0/s1
InChIKeyRHKQORBRZHAWMV-ZETCQYMHSA-N
MW199.64 g/mol
LogP3.20
Rot. Bonds2

About 2-[(1S)-1-chloroethyl]-1-methyl-4-nitrobenzene

2-[(1S)-1-chloroethyl]-1-methyl-4-nitrobenzene (PubChem CID 97184321) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is 2-[(1S)-1-chloroethyl]-1-methyl-4-nitrobenzene.

Molecular Properties

Compound Name2-[(1S)-1-chloroethyl]-1-methyl-4-nitrobenzene
PubChem CID97184321
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Name2-[(1S)-1-chloroethyl]-1-methyl-4-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])cc1[C@H](C)Cl
InChIInChI=1S/C9H10ClNO2/c1-6-3-4-8(11(12)13)5-9(6)7(2)10/h3-5,7H,1-2H3/t7-/m0/s1
InChIKeyRHKQORBRZHAWMV-ZETCQYMHSA-N
XLogP3.20
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 53.20
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

ethane;1-methyl-4-nitro-2-propan-2-ylbenzene
CID 143798410
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CID 62771216
(2-methyl-5-nitrophenyl)-(4-propan-2-ylphenyl)methanamine
CID 43825315
1-chloro-4-nitro-2-propan-2-ylbenzene
CID 21051004
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
4-chloro-1-(2-methyl-5-nitrophenyl)butane-1,2-diol
CID 171894274
(2,6-difluorophenyl)-(2-methyl-5-nitrophenyl)methanamine
CID 43825297
(4-ethylphenyl)-(2-methyl-5-nitrophenyl)methanamine
CID 43825316
2-methyl-2-[[methyl-[1-(2-methyl-5-nitrophenyl)ethyl]amino]methyl]propane-1,3-diol
CID 110009344
1-(2-methyl-5-nitrophenyl)-2-(2-methylphenyl)ethanamine
CID 43825307
N-(2-chloropropyl)-2-methyl-5-nitrobenzamide
CID 114296579
1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene
CID 22217045

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-chloroethyl]-1-methyl-4-nitrobenzene?
The IUPAC name of 2-[(1S)-1-chloroethyl]-1-methyl-4-nitrobenzene (CID 97184321) is 2-[(1S)-1-chloroethyl]-1-methyl-4-nitrobenzene.
What is the SMILES notation for 2-[(1S)-1-chloroethyl]-1-methyl-4-nitrobenzene?
The canonical SMILES for 2-[(1S)-1-chloroethyl]-1-methyl-4-nitrobenzene is Cc1ccc([N+](=O)[O-])cc1[C@H](C)Cl.
What is the InChIKey of 2-[(1S)-1-chloroethyl]-1-methyl-4-nitrobenzene?
The InChIKey is RHKQORBRZHAWMV-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H10ClNO2/c1-6-3-4-8(11(12)13)5-9(6)7(2)10/h3-5,7H,1-2H3/t7-/m0/s1.
What are the key properties of 2-[(1S)-1-chloroethyl]-1-methyl-4-nitrobenzene?
2-[(1S)-1-chloroethyl]-1-methyl-4-nitrobenzene has a molecular weight of 199.64 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-chloroethyl]-1-methyl-4-nitrobenzene is sourced from PubChem (CID 97184321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).