5-chloro-1-(chloromethyl)-3-methoxy-2-nitrobenzene

C8H7Cl2NO3 — CID 171002216

IUPAC5-chloro-1-(chloromethyl)-3-methoxy-2-nitrobenzene
SMILESCOc1cc(Cl)cc(CCl)c1[N+](=O)[O-]
InChIInChI=1S/C8H7Cl2NO3/c1-14-7-3-6(10)2-5(4-9)8(7)11(12)13/h2-3H,4H2,1H3
InChIKeyXQOIAKMTTLTONA-UHFFFAOYSA-N
MW236.05 g/mol
LogP3.00
Rot. Bonds3

About 5-chloro-1-(chloromethyl)-3-methoxy-2-nitrobenzene

5-chloro-1-(chloromethyl)-3-methoxy-2-nitrobenzene (PubChem CID 171002216) has the molecular formula C8H7Cl2NO3 and a molecular weight of 236.05 g/mol. Its IUPAC name is 5-chloro-1-(chloromethyl)-3-methoxy-2-nitrobenzene.

Molecular Properties

Compound Name5-chloro-1-(chloromethyl)-3-methoxy-2-nitrobenzene
PubChem CID171002216
Molecular FormulaC8H7Cl2NO3
Molecular Weight236.05 g/mol
Exact Mass234.98
IUPAC Name5-chloro-1-(chloromethyl)-3-methoxy-2-nitrobenzene
SMILESCOc1cc(Cl)cc(CCl)c1[N+](=O)[O-]
InChIInChI=1S/C8H7Cl2NO3/c1-14-7-3-6(10)2-5(4-9)8(7)11(12)13/h2-3H,4H2,1H3
InChIKeyXQOIAKMTTLTONA-UHFFFAOYSA-N
XLogP3.00
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.05
LogP ≤ 53.00
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

5-chloro-1-(chloromethyl)-2-iodo-3-methoxybenzene
CID 171002615
1,5-dichloro-3-[(3,5-dichloro-2-nitrophenyl)methoxymethyl]-2-nitrobenzene
CID 139785843
4-(chloromethyl)-2-methoxy-5-nitrobenzonitrile
CID 171020512
1,3,5-trimethoxy-2-nitrobenzene
CID 518903
methyl 3-(chloromethyl)-5-(difluoromethoxy)-4-nitrobenzoate
CID 171019477
2-[5-chloro-3-(difluoromethoxy)-2-nitrophenyl]acetic acid
CID 171007645
6-(chloromethyl)-4-methoxy-3-nitro-2-(trifluoromethoxy)pyridine
CID 134670317
methyl 2-(3,5-dichloro-2-nitrophenyl)acetate
CID 134890332
1-chloro-3-methoxy-5-(methoxymethoxy)-2-nitrobenzene
CID 72707809
5-chloro-1-ethyl-3-methoxy-2-methylbenzene
CID 157390300
2-[4-chloro-2-(chloromethyl)phenoxy]-4-methoxy-1-nitrobenzene
CID 102702832
1-(4-chloro-2-methoxy-6-nitrophenyl)ethanone
CID 171009212

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(chloromethyl)-3-methoxy-2-nitrobenzene?
The IUPAC name of 5-chloro-1-(chloromethyl)-3-methoxy-2-nitrobenzene (CID 171002216) is 5-chloro-1-(chloromethyl)-3-methoxy-2-nitrobenzene.
What is the SMILES notation for 5-chloro-1-(chloromethyl)-3-methoxy-2-nitrobenzene?
The canonical SMILES for 5-chloro-1-(chloromethyl)-3-methoxy-2-nitrobenzene is COc1cc(Cl)cc(CCl)c1[N+](=O)[O-].
What is the InChIKey of 5-chloro-1-(chloromethyl)-3-methoxy-2-nitrobenzene?
The InChIKey is XQOIAKMTTLTONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2NO3/c1-14-7-3-6(10)2-5(4-9)8(7)11(12)13/h2-3H,4H2,1H3.
What are the key properties of 5-chloro-1-(chloromethyl)-3-methoxy-2-nitrobenzene?
5-chloro-1-(chloromethyl)-3-methoxy-2-nitrobenzene has a molecular weight of 236.05 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(chloromethyl)-3-methoxy-2-nitrobenzene is sourced from PubChem (CID 171002216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).