1-iodo-2,5-dimethoxy-4-(1-methoxy-2-nitroethyl)benzene

C11H14INO5 — CID 10361576

IUPAC1-iodo-2,5-dimethoxy-4-(1-methoxy-2-nitroethyl)benzene
SMILESCOc1cc(C(C[N+](=O)[O-])OC)c(OC)cc1I
InChIInChI=1S/C11H14INO5/c1-16-9-5-8(12)10(17-2)4-7(9)11(18-3)6-13(14)15/h4-5,11H,6H2,1-3H3
InChIKeyNDOMYROZKHAOHS-UHFFFAOYSA-N
MW367.14 g/mol
LogP2.27
Rot. Bonds6

About 1-iodo-2,5-dimethoxy-4-(1-methoxy-2-nitroethyl)benzene

1-iodo-2,5-dimethoxy-4-(1-methoxy-2-nitroethyl)benzene (PubChem CID 10361576) has the molecular formula C11H14INO5 and a molecular weight of 367.14 g/mol. Its IUPAC name is 1-iodo-2,5-dimethoxy-4-(1-methoxy-2-nitroethyl)benzene.

Molecular Properties

Compound Name1-iodo-2,5-dimethoxy-4-(1-methoxy-2-nitroethyl)benzene
PubChem CID10361576
Molecular FormulaC11H14INO5
Molecular Weight367.14 g/mol
Exact Mass366.99
IUPAC Name1-iodo-2,5-dimethoxy-4-(1-methoxy-2-nitroethyl)benzene
SMILESCOc1cc(C(C[N+](=O)[O-])OC)c(OC)cc1I
InChIInChI=1S/C11H14INO5/c1-16-9-5-8(12)10(17-2)4-7(9)11(18-3)6-13(14)15/h4-5,11H,6H2,1-3H3
InChIKeyNDOMYROZKHAOHS-UHFFFAOYSA-N
XLogP2.27
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.14
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(1R)-1-(4-iodo-2,5-dimethoxyphenyl)propan-1-amine;hydrochloride
CID 175942347
2-(4-bromo-2,5-dimethoxyphenyl)-2-methoxyethanamine
CID 15185771
(4-iodo-2-methoxy-5-nitrophenyl)methanamine
CID 171015558
1-(dinitromethyl)-5-methoxy-2,4-dinitrobenzene
CID 23423952
1-tert-butyl-4-iodo-2,5-dimethoxybenzene
CID 18788666
2-(2,5-dimethoxy-4-methylphenyl)-2-methoxy-N-methylethanamine
CID 112512367
2,4-dimethoxy-N-[(1R)-2-nitro-1-phenylethyl]aniline
CID 94714144
4-iodo-2,5-dimethoxyphenol
CID 10850321
2-amino-5-iodo-4-methoxybenzaldehyde
CID 121473317
4-(1-hydroxy-2-nitroethyl)-2-methoxyphenol
CID 15664685
4-[(1S)-1-hydroxy-2-nitroethyl]-2-methoxyphenol
CID 125478483
1,2-dimethoxy-4-[(1S)-1-(3-methoxyphenyl)-2-nitroethyl]benzene
CID 57381128

Frequently Asked Questions

What is the IUPAC name of 1-iodo-2,5-dimethoxy-4-(1-methoxy-2-nitroethyl)benzene?
The IUPAC name of 1-iodo-2,5-dimethoxy-4-(1-methoxy-2-nitroethyl)benzene (CID 10361576) is 1-iodo-2,5-dimethoxy-4-(1-methoxy-2-nitroethyl)benzene.
What is the SMILES notation for 1-iodo-2,5-dimethoxy-4-(1-methoxy-2-nitroethyl)benzene?
The canonical SMILES for 1-iodo-2,5-dimethoxy-4-(1-methoxy-2-nitroethyl)benzene is COc1cc(C(C[N+](=O)[O-])OC)c(OC)cc1I.
What is the InChIKey of 1-iodo-2,5-dimethoxy-4-(1-methoxy-2-nitroethyl)benzene?
The InChIKey is NDOMYROZKHAOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14INO5/c1-16-9-5-8(12)10(17-2)4-7(9)11(18-3)6-13(14)15/h4-5,11H,6H2,1-3H3.
What are the key properties of 1-iodo-2,5-dimethoxy-4-(1-methoxy-2-nitroethyl)benzene?
1-iodo-2,5-dimethoxy-4-(1-methoxy-2-nitroethyl)benzene has a molecular weight of 367.14 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2,5-dimethoxy-4-(1-methoxy-2-nitroethyl)benzene is sourced from PubChem (CID 10361576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).