1-[(2S)-3-azido-2-iodopropyl]-2,5-dimethoxy-3-nitrobenzene

C11H13IN4O4 — CID 100942181

IUPAC1-[(2S)-3-azido-2-iodopropyl]-2,5-dimethoxy-3-nitrobenzene
SMILESCOc1cc(C[C@H](I)CN=[N+]=[N-])c(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13IN4O4/c1-19-9-4-7(3-8(12)6-14-15-13)11(20-2)10(5-9)16(17)18/h4-5,8H,3,6H2,1-2H3/t8-/m0/s1
InChIKeyQZDDCQNRADPVFH-QMMMGPOBSA-N
MW392.15 g/mol
LogP3.27
Rot. Bonds7

About 1-[(2S)-3-azido-2-iodopropyl]-2,5-dimethoxy-3-nitrobenzene

1-[(2S)-3-azido-2-iodopropyl]-2,5-dimethoxy-3-nitrobenzene (PubChem CID 100942181) has the molecular formula C11H13IN4O4 and a molecular weight of 392.15 g/mol. Its IUPAC name is 1-[(2S)-3-azido-2-iodopropyl]-2,5-dimethoxy-3-nitrobenzene.

Molecular Properties

Compound Name1-[(2S)-3-azido-2-iodopropyl]-2,5-dimethoxy-3-nitrobenzene
PubChem CID100942181
Molecular FormulaC11H13IN4O4
Molecular Weight392.15 g/mol
Exact Mass392.00
IUPAC Name1-[(2S)-3-azido-2-iodopropyl]-2,5-dimethoxy-3-nitrobenzene
SMILESCOc1cc(C[C@H](I)CN=[N+]=[N-])c(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13IN4O4/c1-19-9-4-7(3-8(12)6-14-15-13)11(20-2)10(5-9)16(17)18/h4-5,8H,3,6H2,1-2H3/t8-/m0/s1
InChIKeyQZDDCQNRADPVFH-QMMMGPOBSA-N
XLogP3.27
TPSA110.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.15
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2,5-dimethoxy-3-nitrobenzene
CID 71106488
3-(2,5-dimethoxy-3-nitrophenyl)propan-1-amine
CID 171474994
1-(dimethoxymethyl)-2,5-dimethoxy-3-nitrobenzene
CID 11821231
1-(2-amino-5-methoxy-3-nitrophenyl)-4-azidobutane-1,2-diol
CID 171880368
2-azido-1-bromo-5-methoxy-3-nitrobenzene
CID 169324865
methyl 5-(3-azido-1,2-dihydroxypropyl)-2-methyl-3-nitrobenzoate
CID 170827027
1-iodo-5-methoxy-2-methyl-3-nitrobenzene
CID 130090732
2-methoxy-1,5-dinitro-3-(nitromethyl)benzene
CID 134879641
2-chloro-3-(4-methoxy-2-nitrophenyl)propanamide
CID 104513136
2-(2-bromo-5-methoxy-3-nitrophenyl)acetonitrile
CID 171008246
ethane;2-ethyl-4-methoxy-1-nitrobenzene
CID 176687552
5-bromo-1-(chloromethyl)-2-methoxy-3-nitrobenzene
CID 171007600

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-azido-2-iodopropyl]-2,5-dimethoxy-3-nitrobenzene?
The IUPAC name of 1-[(2S)-3-azido-2-iodopropyl]-2,5-dimethoxy-3-nitrobenzene (CID 100942181) is 1-[(2S)-3-azido-2-iodopropyl]-2,5-dimethoxy-3-nitrobenzene.
What is the SMILES notation for 1-[(2S)-3-azido-2-iodopropyl]-2,5-dimethoxy-3-nitrobenzene?
The canonical SMILES for 1-[(2S)-3-azido-2-iodopropyl]-2,5-dimethoxy-3-nitrobenzene is COc1cc(C[C@H](I)CN=[N+]=[N-])c(OC)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(2S)-3-azido-2-iodopropyl]-2,5-dimethoxy-3-nitrobenzene?
The InChIKey is QZDDCQNRADPVFH-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13IN4O4/c1-19-9-4-7(3-8(12)6-14-15-13)11(20-2)10(5-9)16(17)18/h4-5,8H,3,6H2,1-2H3/t8-/m0/s1.
What are the key properties of 1-[(2S)-3-azido-2-iodopropyl]-2,5-dimethoxy-3-nitrobenzene?
1-[(2S)-3-azido-2-iodopropyl]-2,5-dimethoxy-3-nitrobenzene has a molecular weight of 392.15 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-azido-2-iodopropyl]-2,5-dimethoxy-3-nitrobenzene is sourced from PubChem (CID 100942181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).