4-(2-chloroethyl)-1-methoxy-2-nitrobenzene

C9H10ClNO3 — CID 19438355

IUPAC4-(2-chloroethyl)-1-methoxy-2-nitrobenzene
SMILESCOc1ccc(CCCl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10ClNO3/c1-14-9-3-2-7(4-5-10)6-8(9)11(12)13/h2-3,6H,4-5H2,1H3
InChIKeyOUGQWYMAPXTXDV-UHFFFAOYSA-N
MW215.64 g/mol
LogP2.38
Rot. Bonds4

About 4-(2-chloroethyl)-1-methoxy-2-nitrobenzene

4-(2-chloroethyl)-1-methoxy-2-nitrobenzene (PubChem CID 19438355) has the molecular formula C9H10ClNO3 and a molecular weight of 215.64 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1-methoxy-2-nitrobenzene.

Molecular Properties

Compound Name4-(2-chloroethyl)-1-methoxy-2-nitrobenzene
PubChem CID19438355
Molecular FormulaC9H10ClNO3
Molecular Weight215.64 g/mol
Exact Mass215.03
IUPAC Name4-(2-chloroethyl)-1-methoxy-2-nitrobenzene
SMILESCOc1ccc(CCCl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10ClNO3/c1-14-9-3-2-7(4-5-10)6-8(9)11(12)13/h2-3,6H,4-5H2,1H3
InChIKeyOUGQWYMAPXTXDV-UHFFFAOYSA-N
XLogP2.38
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.64
LogP ≤ 52.38
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

2-chloro-N-(2-chloroethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]ethanamine;hydrochloride
CID 12642797
1-(4-methoxy-3-nitrophenyl)-4,4-dimethylpentan-3-one
CID 43370340
1-methoxy-4-(6-methylheptyl)-2-nitrobenzene
CID 154397159
2-chloro-N-[(4-methoxy-3-nitrophenyl)methyl]acetamide
CID 17385923
5-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pentan-2-one
CID 103344130
4-(cyclopropylmethyl)-1-methoxy-2-nitrobenzene
CID 11735902
(4-methoxy-3-nitrophenyl)methanesulfinic acid
CID 165455240
methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate
CID 96827543
2-[(4-methoxy-3-nitrophenyl)methyl]-1,1-dimethylhydrazine
CID 83013842
(2S)-2-azaniumyl-3-(4-methoxy-3-nitrophenyl)propanoate
CID 6561337
2-[2-hydroxyethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]ethanol chloride
CID 53347640
N-[(4-methoxy-3-nitrophenyl)methyl]propan-1-amine
CID 29045280

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-1-methoxy-2-nitrobenzene?
The IUPAC name of 4-(2-chloroethyl)-1-methoxy-2-nitrobenzene (CID 19438355) is 4-(2-chloroethyl)-1-methoxy-2-nitrobenzene.
What is the SMILES notation for 4-(2-chloroethyl)-1-methoxy-2-nitrobenzene?
The canonical SMILES for 4-(2-chloroethyl)-1-methoxy-2-nitrobenzene is COc1ccc(CCCl)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-chloroethyl)-1-methoxy-2-nitrobenzene?
The InChIKey is OUGQWYMAPXTXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO3/c1-14-9-3-2-7(4-5-10)6-8(9)11(12)13/h2-3,6H,4-5H2,1H3.
What are the key properties of 4-(2-chloroethyl)-1-methoxy-2-nitrobenzene?
4-(2-chloroethyl)-1-methoxy-2-nitrobenzene has a molecular weight of 215.64 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-1-methoxy-2-nitrobenzene is sourced from PubChem (CID 19438355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).