1-chloro-4-methoxy-2,3-dimethyl-5-nitrobenzene

C9H10ClNO3 — CID 163353569

IUPAC1-chloro-4-methoxy-2,3-dimethyl-5-nitrobenzene
SMILESCOc1c([N+](=O)[O-])cc(Cl)c(C)c1C
InChIInChI=1S/C9H10ClNO3/c1-5-6(2)9(14-3)8(11(12)13)4-7(5)10/h4H,1-3H3
InChIKeyCVWCRUWAPFERBO-UHFFFAOYSA-N
MW215.64 g/mol
LogP2.87
Rot. Bonds2

About 1-chloro-4-methoxy-2,3-dimethyl-5-nitrobenzene

1-chloro-4-methoxy-2,3-dimethyl-5-nitrobenzene (PubChem CID 163353569) has the molecular formula C9H10ClNO3 and a molecular weight of 215.64 g/mol. Its IUPAC name is 1-chloro-4-methoxy-2,3-dimethyl-5-nitrobenzene.

Molecular Properties

Compound Name1-chloro-4-methoxy-2,3-dimethyl-5-nitrobenzene
PubChem CID163353569
Molecular FormulaC9H10ClNO3
Molecular Weight215.64 g/mol
Exact Mass215.03
IUPAC Name1-chloro-4-methoxy-2,3-dimethyl-5-nitrobenzene
SMILESCOc1c([N+](=O)[O-])cc(Cl)c(C)c1C
InChIInChI=1S/C9H10ClNO3/c1-5-6(2)9(14-3)8(11(12)13)4-7(5)10/h4H,1-3H3
InChIKeyCVWCRUWAPFERBO-UHFFFAOYSA-N
XLogP2.87
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.64
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

5-Chloro-7-nitro-2,3-dihydro-1-benzofuran
CID 18997244
2-Methoxy-3,4-dimethyl-1-nitrobenzene
CID 13509014
4-Chloro-1-methoxy-2-nitro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
CID 121446285
1-Chloro-2,3,6-trimethyl-5-nitro-4-(trifluoromethoxy)benzene
CID 54294573
5-Chloro-3,4-dimethyl-2-(trifluoromethoxy)aniline
CID 54515122
1-Chloro-2,3-dimethyl-5-nitro-4-(trifluoromethoxy)benzene
CID 54561950
4-[2-Chloro-4-(trifluoromethyl)phenyl]-2-methoxy-1-nitrobenzene
CID 70505112
1-Chloro-4-methoxy-5-nitro-2-trifluoromethyl-benzene
CID 168197849
2-Methoxy-6-chloro-3-nitrotoluene
CID 22008918
2-Nitro-4-chloro-6-methylanisole
CID 22997638
4-Chloro-5,6,8,9-tetrahydro-1-methoxy-2-nitro-7H-benzocyclohepten-7-one
CID 56954478
4-Chloro-6-nitro-o-cresyl acetate
CID 5743869

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methoxy-2,3-dimethyl-5-nitrobenzene?
The IUPAC name of 1-chloro-4-methoxy-2,3-dimethyl-5-nitrobenzene (CID 163353569) is 1-chloro-4-methoxy-2,3-dimethyl-5-nitrobenzene.
What is the SMILES notation for 1-chloro-4-methoxy-2,3-dimethyl-5-nitrobenzene?
The canonical SMILES for 1-chloro-4-methoxy-2,3-dimethyl-5-nitrobenzene is COc1c([N+](=O)[O-])cc(Cl)c(C)c1C.
What is the InChIKey of 1-chloro-4-methoxy-2,3-dimethyl-5-nitrobenzene?
The InChIKey is CVWCRUWAPFERBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO3/c1-5-6(2)9(14-3)8(11(12)13)4-7(5)10/h4H,1-3H3.
What are the key properties of 1-chloro-4-methoxy-2,3-dimethyl-5-nitrobenzene?
1-chloro-4-methoxy-2,3-dimethyl-5-nitrobenzene has a molecular weight of 215.64 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methoxy-2,3-dimethyl-5-nitrobenzene is sourced from PubChem (CID 163353569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).