1-chloro-4-methoxy-2-(methoxymethyl)-5-nitrobenzene

C9H10ClNO4 — CID 130271092

IUPAC1-chloro-4-methoxy-2-(methoxymethyl)-5-nitrobenzene
SMILESCOCc1cc(OC)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H10ClNO4/c1-14-5-6-3-9(15-2)8(11(12)13)4-7(6)10/h3-4H,5H2,1-2H3
InChIKeySXNIMQIEUIJJIM-UHFFFAOYSA-N
MW231.63 g/mol
LogP2.40
Rot. Bonds4

About 1-chloro-4-methoxy-2-(methoxymethyl)-5-nitrobenzene

1-chloro-4-methoxy-2-(methoxymethyl)-5-nitrobenzene (PubChem CID 130271092) has the molecular formula C9H10ClNO4 and a molecular weight of 231.63 g/mol. Its IUPAC name is 1-chloro-4-methoxy-2-(methoxymethyl)-5-nitrobenzene.

Molecular Properties

Compound Name1-chloro-4-methoxy-2-(methoxymethyl)-5-nitrobenzene
PubChem CID130271092
Molecular FormulaC9H10ClNO4
Molecular Weight231.63 g/mol
Exact Mass231.03
IUPAC Name1-chloro-4-methoxy-2-(methoxymethyl)-5-nitrobenzene
SMILESCOCc1cc(OC)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H10ClNO4/c1-14-5-6-3-9(15-2)8(11(12)13)4-7(6)10/h3-4H,5H2,1-2H3
InChIKeySXNIMQIEUIJJIM-UHFFFAOYSA-N
XLogP2.40
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.63
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-(2-chloro-5-methoxy-4-nitrophenyl)ethanol
CID 67469173
2-(2-chloro-4-methoxy-5-nitrophenyl)acetic acid
CID 171002675
1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol
CID 174813767
2-chloro-5-methoxy-N-(2-methoxyethyl)-N-methyl-4-nitroaniline
CID 142513074
1-[5-chloro-2-methoxy-4-(methoxymethyl)phenyl]ethanone
CID 83893411
1-(dinitromethyl)-5-methoxy-2,4-dinitrobenzene
CID 23423952
2-(2,5-dimethoxy-4-nitrophenyl)acetonitrile
CID 91620311
4-methoxy-1-(methoxymethyl)-2-nitrobenzene
CID 10584070
2-(5-chloro-4-methoxy-2-nitrophenyl)acetic acid
CID 171003063
4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066
1-methoxy-5-(methoxymethyl)-2-(4-methylpentoxy)-4-nitrobenzene
CID 156841575
1-fluoro-5-methoxy-4-nitro-2-(propoxymethyl)benzene
CID 155692114

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methoxy-2-(methoxymethyl)-5-nitrobenzene?
The IUPAC name of 1-chloro-4-methoxy-2-(methoxymethyl)-5-nitrobenzene (CID 130271092) is 1-chloro-4-methoxy-2-(methoxymethyl)-5-nitrobenzene.
What is the SMILES notation for 1-chloro-4-methoxy-2-(methoxymethyl)-5-nitrobenzene?
The canonical SMILES for 1-chloro-4-methoxy-2-(methoxymethyl)-5-nitrobenzene is COCc1cc(OC)c([N+](=O)[O-])cc1Cl.
What is the InChIKey of 1-chloro-4-methoxy-2-(methoxymethyl)-5-nitrobenzene?
The InChIKey is SXNIMQIEUIJJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO4/c1-14-5-6-3-9(15-2)8(11(12)13)4-7(6)10/h3-4H,5H2,1-2H3.
What are the key properties of 1-chloro-4-methoxy-2-(methoxymethyl)-5-nitrobenzene?
1-chloro-4-methoxy-2-(methoxymethyl)-5-nitrobenzene has a molecular weight of 231.63 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methoxy-2-(methoxymethyl)-5-nitrobenzene is sourced from PubChem (CID 130271092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).