3-chloro-4-[(2-methyl-5-nitrophenoxy)methyl]thiophene

C12H10ClNO3S — CID 174572989

IUPAC3-chloro-4-[(2-methyl-5-nitrophenoxy)methyl]thiophene
SMILESCc1ccc([N+](=O)[O-])cc1OCc1cscc1Cl
InChIInChI=1S/C12H10ClNO3S/c1-8-2-3-10(14(15)16)4-12(8)17-5-9-6-18-7-11(9)13/h2-4,6-7H,5H2,1H3
InChIKeyZOQKCKTYRSXAAL-UHFFFAOYSA-N
MW283.74 g/mol
LogP4.20
Rot. Bonds4

About 3-chloro-4-[(2-methyl-5-nitrophenoxy)methyl]thiophene

3-chloro-4-[(2-methyl-5-nitrophenoxy)methyl]thiophene (PubChem CID 174572989) has the molecular formula C12H10ClNO3S and a molecular weight of 283.74 g/mol. Its IUPAC name is 3-chloro-4-[(2-methyl-5-nitrophenoxy)methyl]thiophene.

Molecular Properties

Compound Name3-chloro-4-[(2-methyl-5-nitrophenoxy)methyl]thiophene
PubChem CID174572989
Molecular FormulaC12H10ClNO3S
Molecular Weight283.74 g/mol
Exact Mass283.01
IUPAC Name3-chloro-4-[(2-methyl-5-nitrophenoxy)methyl]thiophene
SMILESCc1ccc([N+](=O)[O-])cc1OCc1cscc1Cl
InChIInChI=1S/C12H10ClNO3S/c1-8-2-3-10(14(15)16)4-12(8)17-5-9-6-18-7-11(9)13/h2-4,6-7H,5H2,1H3
InChIKeyZOQKCKTYRSXAAL-UHFFFAOYSA-N
XLogP4.20
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.74
LogP ≤ 54.20
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

1-chloro-2-[(2-methylphenoxy)methyl]-4-nitrobenzene
CID 43169195
3,6-dichloro-2-[(2-methyl-5-nitrophenoxy)methyl]pyridine
CID 62886670
2-(2-methyl-5-nitrophenoxy)acetonitrile
CID 60779222
3-[(2-methyl-5-nitrophenoxy)methyl]pyridine-2-carboxylic acid
CID 63075197
2-bromo-1-[(2-chloro-4-nitrophenyl)methoxy]-4-methylbenzene
CID 63529440
1-methyl-4-nitro-2-(2,2,2-trifluoroethoxy)benzene
CID 18700159
3-(2-methyl-5-nitrophenoxy)propanamide
CID 61059962
N-ethyl-3-[(2-methyl-5-nitrophenoxy)methyl]pyridin-2-amine
CID 62466385
1-bromo-2-[(2-chlorophenyl)methoxy]-4-nitrobenzene
CID 25235955
2-[(2,5-dichlorophenyl)methoxy]-4-nitroaniline
CID 67474125
2-[(2-bromophenyl)methoxy]-1-chloro-4-nitrobenzene
CID 63990985
2-chloro-3-[(2-methyl-4-nitrophenoxy)methyl]pyridine
CID 113338052

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-methyl-5-nitrophenoxy)methyl]thiophene?
The IUPAC name of 3-chloro-4-[(2-methyl-5-nitrophenoxy)methyl]thiophene (CID 174572989) is 3-chloro-4-[(2-methyl-5-nitrophenoxy)methyl]thiophene.
What is the SMILES notation for 3-chloro-4-[(2-methyl-5-nitrophenoxy)methyl]thiophene?
The canonical SMILES for 3-chloro-4-[(2-methyl-5-nitrophenoxy)methyl]thiophene is Cc1ccc([N+](=O)[O-])cc1OCc1cscc1Cl.
What is the InChIKey of 3-chloro-4-[(2-methyl-5-nitrophenoxy)methyl]thiophene?
The InChIKey is ZOQKCKTYRSXAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3S/c1-8-2-3-10(14(15)16)4-12(8)17-5-9-6-18-7-11(9)13/h2-4,6-7H,5H2,1H3.
What are the key properties of 3-chloro-4-[(2-methyl-5-nitrophenoxy)methyl]thiophene?
3-chloro-4-[(2-methyl-5-nitrophenoxy)methyl]thiophene has a molecular weight of 283.74 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-methyl-5-nitrophenoxy)methyl]thiophene is sourced from PubChem (CID 174572989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).