3-iodo-5-methoxy-4-nitrobenzamide

C8H7IN2O4 — CID 171011941

IUPAC3-iodo-5-methoxy-4-nitrobenzamide
SMILESCOc1cc(C(N)=O)cc(I)c1[N+](=O)[O-]
InChIInChI=1S/C8H7IN2O4/c1-15-6-3-4(8(10)12)2-5(9)7(6)11(13)14/h2-3H,1H3,(H2,10,12)
InChIKeyXNMNHYFOKMFMFT-UHFFFAOYSA-N
MW322.06 g/mol
LogP1.31
Rot. Bonds3

About 3-iodo-5-methoxy-4-nitrobenzamide

3-iodo-5-methoxy-4-nitrobenzamide (PubChem CID 171011941) has the molecular formula C8H7IN2O4 and a molecular weight of 322.06 g/mol. Its IUPAC name is 3-iodo-5-methoxy-4-nitrobenzamide.

Molecular Properties

Compound Name3-iodo-5-methoxy-4-nitrobenzamide
PubChem CID171011941
Molecular FormulaC8H7IN2O4
Molecular Weight322.06 g/mol
Exact Mass321.95
IUPAC Name3-iodo-5-methoxy-4-nitrobenzamide
SMILESCOc1cc(C(N)=O)cc(I)c1[N+](=O)[O-]
InChIInChI=1S/C8H7IN2O4/c1-15-6-3-4(8(10)12)2-5(9)7(6)11(13)14/h2-3H,1H3,(H2,10,12)
InChIKeyXNMNHYFOKMFMFT-UHFFFAOYSA-N
XLogP1.31
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.06
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

1-(3-amino-5-methoxy-4-nitrophenyl)ethanone
CID 171023254
methyl 3-amino-5-methoxy-4-nitrobenzoate
CID 171030677
5-formyl-3-methoxy-2-nitrobenzamide
CID 171023186
5-acetyl-3-methoxy-2-nitrobenzonitrile
CID 131302594
3-iodo-5-methoxy-4-prop-2-enoxybenzamide
CID 27186888
2,4-dichloro-5-methoxy-3-nitrobenzamide
CID 175668713
3,5-dichloro-4-nitrobenzamide
CID 121228420
3-amino-4,5-dinitrobenzamide
CID 131501988
3-cyano-4-methoxy-5-nitrobenzamide
CID 171031401
5-acetyl-3-iodo-2-nitrobenzonitrile
CID 131308132
1,3,5-trimethoxy-2-nitrobenzene
CID 518903
3,5-dimethoxy-4-(trideuteriomethyl)benzamide
CID 175729268

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-methoxy-4-nitrobenzamide?
The IUPAC name of 3-iodo-5-methoxy-4-nitrobenzamide (CID 171011941) is 3-iodo-5-methoxy-4-nitrobenzamide.
What is the SMILES notation for 3-iodo-5-methoxy-4-nitrobenzamide?
The canonical SMILES for 3-iodo-5-methoxy-4-nitrobenzamide is COc1cc(C(N)=O)cc(I)c1[N+](=O)[O-].
What is the InChIKey of 3-iodo-5-methoxy-4-nitrobenzamide?
The InChIKey is XNMNHYFOKMFMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IN2O4/c1-15-6-3-4(8(10)12)2-5(9)7(6)11(13)14/h2-3H,1H3,(H2,10,12).
What are the key properties of 3-iodo-5-methoxy-4-nitrobenzamide?
3-iodo-5-methoxy-4-nitrobenzamide has a molecular weight of 322.06 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-methoxy-4-nitrobenzamide is sourced from PubChem (CID 171011941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).