1-chloro-4-nitro-2-propan-2-ylbenzene

C9H10ClNO2 — CID 21051004

IUPAC1-chloro-4-nitro-2-propan-2-ylbenzene
SMILESCC(C)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C9H10ClNO2/c1-6(2)8-5-7(11(12)13)3-4-9(8)10/h3-6H,1-2H3
InChIKeyICIMXYAFEXEVHE-UHFFFAOYSA-N
MW199.64 g/mol
LogP3.37
Rot. Bonds2

About 1-chloro-4-nitro-2-propan-2-ylbenzene

1-chloro-4-nitro-2-propan-2-ylbenzene (PubChem CID 21051004) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is 1-chloro-4-nitro-2-propan-2-ylbenzene.

Molecular Properties

Compound Name1-chloro-4-nitro-2-propan-2-ylbenzene
PubChem CID21051004
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Name1-chloro-4-nitro-2-propan-2-ylbenzene
SMILESCC(C)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C9H10ClNO2/c1-6(2)8-5-7(11(12)13)3-4-9(8)10/h3-6H,1-2H3
InChIKeyICIMXYAFEXEVHE-UHFFFAOYSA-N
XLogP3.37
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 ≤ 53.37
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

ethane;1-methyl-4-nitro-2-propan-2-ylbenzene
CID 143798410
(2S)-2-(2-chloro-5-nitrophenyl)-2-hydroxyacetic acid
CID 131292262
1-(2-chloro-5-nitrophenyl)-2,2,2-trifluoroethanamine
CID 77128404
(1S)-1-(2-chloro-5-nitrophenyl)prop-2-en-1-amine
CID 131084690
methyl (2S)-2-amino-2-(2-chloro-5-nitrophenyl)acetate
CID 171206781
methyl (2R)-2-amino-2-(2-chloro-5-nitrophenyl)acetate;hydrochloride
CID 171226356
1-chloro-2-methyl-4-nitrobenzene;sulfane
CID 162192887
2-[1-(2-chloro-5-nitrophenyl)ethyl]-4,4-dimethyl-5H-1,3-oxazole
CID 11150250
2-[(1S)-1-chloroethyl]-1-methyl-4-nitrobenzene
CID 97184321
(1S)-1-(2-chloro-5-nitrophenyl)-3-fluoropropan-1-amine
CID 171226335
(3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171248618
2-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-4-nitroaniline
CID 43686191

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-nitro-2-propan-2-ylbenzene?
The IUPAC name of 1-chloro-4-nitro-2-propan-2-ylbenzene (CID 21051004) is 1-chloro-4-nitro-2-propan-2-ylbenzene.
What is the SMILES notation for 1-chloro-4-nitro-2-propan-2-ylbenzene?
The canonical SMILES for 1-chloro-4-nitro-2-propan-2-ylbenzene is CC(C)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-chloro-4-nitro-2-propan-2-ylbenzene?
The InChIKey is ICIMXYAFEXEVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2/c1-6(2)8-5-7(11(12)13)3-4-9(8)10/h3-6H,1-2H3.
What are the key properties of 1-chloro-4-nitro-2-propan-2-ylbenzene?
1-chloro-4-nitro-2-propan-2-ylbenzene has a molecular weight of 199.64 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-nitro-2-propan-2-ylbenzene is sourced from PubChem (CID 21051004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).