1-(2-chloro-2-cyclopropylethyl)-4-methoxy-2-nitrobenzene

C12H14ClNO3 — CID 63353069

IUPAC1-(2-chloro-2-cyclopropylethyl)-4-methoxy-2-nitrobenzene
SMILESCOc1ccc(CC(Cl)C2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14ClNO3/c1-17-10-5-4-9(12(7-10)14(15)16)6-11(13)8-2-3-8/h4-5,7-8,11H,2-3,6H2,1H3
InChIKeyBWWGSBSQFSMWFZ-UHFFFAOYSA-N
MW255.70 g/mol
LogP3.16
Rot. Bonds5

About 1-(2-chloro-2-cyclopropylethyl)-4-methoxy-2-nitrobenzene

1-(2-chloro-2-cyclopropylethyl)-4-methoxy-2-nitrobenzene (PubChem CID 63353069) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 1-(2-chloro-2-cyclopropylethyl)-4-methoxy-2-nitrobenzene.

Molecular Properties

Compound Name1-(2-chloro-2-cyclopropylethyl)-4-methoxy-2-nitrobenzene
PubChem CID63353069
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name1-(2-chloro-2-cyclopropylethyl)-4-methoxy-2-nitrobenzene
SMILESCOc1ccc(CC(Cl)C2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14ClNO3/c1-17-10-5-4-9(12(7-10)14(15)16)6-11(13)8-2-3-8/h4-5,7-8,11H,2-3,6H2,1H3
InChIKeyBWWGSBSQFSMWFZ-UHFFFAOYSA-N
XLogP3.16
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-(2-chloro-2-cyclopropylethyl)-4-fluoro-2-nitrobenzene
CID 63352830
methyl 2-chloro-3-(4-methoxy-2-nitrophenyl)propanoate
CID 83194461
2-chloro-3-(4-methoxy-2-nitrophenyl)propanamide
CID 104513136
4-methoxy-1-(methoxymethyl)-2-nitrobenzene
CID 10584070
2-(4-methoxy-2-nitrophenyl)acetonitrile
CID 11183126
2-(4-chloro-2-nitrophenyl)-1-cyclopropylethanol
CID 63353057
1-(3-chloro-3-cyclopropylpropyl)-2,4-dimethoxybenzene
CID 64507317
5-(2-chloro-2-cyclopropylethyl)-8-nitroquinoline
CID 55189970
1-(3-chloro-3-cyclopropylpropyl)-3-methoxy-5-nitrobenzene
CID 81166721
N-(2-chloro-2-cyclopropylethyl)-3-methoxy-4-nitrobenzamide
CID 104784801
2-(2-chloro-2-cyclopropylethyl)-6-methyl-3-nitropyridine
CID 81137768
ethane;2-ethyl-4-methoxy-1-nitrobenzene
CID 176687552

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-2-cyclopropylethyl)-4-methoxy-2-nitrobenzene?
The IUPAC name of 1-(2-chloro-2-cyclopropylethyl)-4-methoxy-2-nitrobenzene (CID 63353069) is 1-(2-chloro-2-cyclopropylethyl)-4-methoxy-2-nitrobenzene.
What is the SMILES notation for 1-(2-chloro-2-cyclopropylethyl)-4-methoxy-2-nitrobenzene?
The canonical SMILES for 1-(2-chloro-2-cyclopropylethyl)-4-methoxy-2-nitrobenzene is COc1ccc(CC(Cl)C2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2-chloro-2-cyclopropylethyl)-4-methoxy-2-nitrobenzene?
The InChIKey is BWWGSBSQFSMWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-17-10-5-4-9(12(7-10)14(15)16)6-11(13)8-2-3-8/h4-5,7-8,11H,2-3,6H2,1H3.
What are the key properties of 1-(2-chloro-2-cyclopropylethyl)-4-methoxy-2-nitrobenzene?
1-(2-chloro-2-cyclopropylethyl)-4-methoxy-2-nitrobenzene has a molecular weight of 255.70 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-2-cyclopropylethyl)-4-methoxy-2-nitrobenzene is sourced from PubChem (CID 63353069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).