4-chloro-1-(3-chlorobutan-2-yl)-2-nitrobenzene

C10H11Cl2NO2 — CID 63203253

IUPAC4-chloro-1-(3-chlorobutan-2-yl)-2-nitrobenzene
SMILESCC(Cl)C(C)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11Cl2NO2/c1-6(7(2)11)9-4-3-8(12)5-10(9)13(14)15/h3-7H,1-2H3
InChIKeyVTTNNMFPGMLPOO-UHFFFAOYSA-N
MW248.11 g/mol
LogP3.98
Rot. Bonds3

About 4-chloro-1-(3-chlorobutan-2-yl)-2-nitrobenzene

4-chloro-1-(3-chlorobutan-2-yl)-2-nitrobenzene (PubChem CID 63203253) has the molecular formula C10H11Cl2NO2 and a molecular weight of 248.11 g/mol. Its IUPAC name is 4-chloro-1-(3-chlorobutan-2-yl)-2-nitrobenzene.

Molecular Properties

Compound Name4-chloro-1-(3-chlorobutan-2-yl)-2-nitrobenzene
PubChem CID63203253
Molecular FormulaC10H11Cl2NO2
Molecular Weight248.11 g/mol
Exact Mass247.02
IUPAC Name4-chloro-1-(3-chlorobutan-2-yl)-2-nitrobenzene
SMILESCC(Cl)C(C)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11Cl2NO2/c1-6(7(2)11)9-4-3-8(12)5-10(9)13(14)15/h3-7H,1-2H3
InChIKeyVTTNNMFPGMLPOO-UHFFFAOYSA-N
XLogP3.98
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.11
LogP ≤ 53.98
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

4-(3-chlorobutan-2-yl)-3-nitrobenzenesulfonamide
CID 63203202
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3-(5-chloro-2-nitrophenyl)butan-2-ol
CID 115472092
3-amino-1-(4-chloro-2-nitrophenyl)propane-1,2-diol
CID 170828464
(2R)-2-amino-2-(4-chloro-2-nitrophenyl)acetonitrile
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3-chloro-1-(4-chloro-2-nitrophenyl)propane-1,2-diol
CID 171862476
2-[(4-chloro-2-nitrophenyl)-(1,3-dioxolan-2-yl)methyl]-1,3-dioxolane
CID 170873978
3-(4-chloro-2-nitrophenyl)-4-ethoxy-4-hydroxybutan-2-one
CID 129100096
2-(5-chloro-2-nitrophenyl)propan-1-ol
CID 10059144
(2,4-dichlorophenyl)-(4,5-dimethoxy-2-nitrophenyl)methanol
CID 3743169
2-(4-chloro-2-nitrophenyl)-3-phenylpropanoate
CID 22215643
1-bromo-4-chloro-2-nitrobenzene
CID 2794904

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3-chlorobutan-2-yl)-2-nitrobenzene?
The IUPAC name of 4-chloro-1-(3-chlorobutan-2-yl)-2-nitrobenzene (CID 63203253) is 4-chloro-1-(3-chlorobutan-2-yl)-2-nitrobenzene.
What is the SMILES notation for 4-chloro-1-(3-chlorobutan-2-yl)-2-nitrobenzene?
The canonical SMILES for 4-chloro-1-(3-chlorobutan-2-yl)-2-nitrobenzene is CC(Cl)C(C)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-1-(3-chlorobutan-2-yl)-2-nitrobenzene?
The InChIKey is VTTNNMFPGMLPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2NO2/c1-6(7(2)11)9-4-3-8(12)5-10(9)13(14)15/h3-7H,1-2H3.
What are the key properties of 4-chloro-1-(3-chlorobutan-2-yl)-2-nitrobenzene?
4-chloro-1-(3-chlorobutan-2-yl)-2-nitrobenzene has a molecular weight of 248.11 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3-chlorobutan-2-yl)-2-nitrobenzene is sourced from PubChem (CID 63203253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).