3-(2-iodo-4-nitroanilino)-4-methoxybutan-1-ol

C11H15IN2O4 — CID 106157577

IUPAC3-(2-iodo-4-nitroanilino)-4-methoxybutan-1-ol
SMILESCOCC(CCO)Nc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C11H15IN2O4/c1-18-7-8(4-5-15)13-11-3-2-9(14(16)17)6-10(11)12/h2-3,6,8,13,15H,4-5,7H2,1H3
InChIKeyXLHKZOIJTNJVHM-UHFFFAOYSA-N
MW366.16 g/mol
LogP2.01
Rot. Bonds7

About 3-(2-iodo-4-nitroanilino)-4-methoxybutan-1-ol

3-(2-iodo-4-nitroanilino)-4-methoxybutan-1-ol (PubChem CID 106157577) has the molecular formula C11H15IN2O4 and a molecular weight of 366.16 g/mol. Its IUPAC name is 3-(2-iodo-4-nitroanilino)-4-methoxybutan-1-ol.

Molecular Properties

Compound Name3-(2-iodo-4-nitroanilino)-4-methoxybutan-1-ol
PubChem CID106157577
Molecular FormulaC11H15IN2O4
Molecular Weight366.16 g/mol
Exact Mass366.01
IUPAC Name3-(2-iodo-4-nitroanilino)-4-methoxybutan-1-ol
SMILESCOCC(CCO)Nc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C11H15IN2O4/c1-18-7-8(4-5-15)13-11-3-2-9(14(16)17)6-10(11)12/h2-3,6,8,13,15H,4-5,7H2,1H3
InChIKeyXLHKZOIJTNJVHM-UHFFFAOYSA-N
XLogP2.01
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.16
LogP ≤ 52.01
H-Bond Donors ≤ 52
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

2-(2-iodo-4-nitroanilino)propane-1,3-diol
CID 66093079
2-iodo-N-(4-methoxybutan-2-yl)-4-nitroaniline
CID 66094726
4-methoxy-3-(3-methyl-5-nitroanilino)butan-1-ol
CID 106157996
4-methoxy-3-[(5-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol
CID 106162041
2-N-(2-iodo-4-nitrophenyl)hexane-1,2-diamine
CID 80704672
1-(2-iodo-4-nitrophenyl)-3-methoxy-N-methylpropan-2-amine
CID 66093309
3-(2-fluoro-4-nitroanilino)pentan-1-ol
CID 113240569
2-N-(2-iodo-4-nitrophenyl)-4-methylpentane-1,2-diamine
CID 66093296
2-[[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]amino]-5-nitrobenzonitrile
CID 95775364
4-methoxy-3-[[6-(methylamino)-4-nitro-2-pyridinyl]amino]butan-1-ol
CID 106163078
2-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzenesulfonamide
CID 106156998
2-N-(2-iodo-4-nitrophenyl)propane-1,2-diamine
CID 66093085

Frequently Asked Questions

What is the IUPAC name of 3-(2-iodo-4-nitroanilino)-4-methoxybutan-1-ol?
The IUPAC name of 3-(2-iodo-4-nitroanilino)-4-methoxybutan-1-ol (CID 106157577) is 3-(2-iodo-4-nitroanilino)-4-methoxybutan-1-ol.
What is the SMILES notation for 3-(2-iodo-4-nitroanilino)-4-methoxybutan-1-ol?
The canonical SMILES for 3-(2-iodo-4-nitroanilino)-4-methoxybutan-1-ol is COCC(CCO)Nc1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of 3-(2-iodo-4-nitroanilino)-4-methoxybutan-1-ol?
The InChIKey is XLHKZOIJTNJVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2O4/c1-18-7-8(4-5-15)13-11-3-2-9(14(16)17)6-10(11)12/h2-3,6,8,13,15H,4-5,7H2,1H3.
What are the key properties of 3-(2-iodo-4-nitroanilino)-4-methoxybutan-1-ol?
3-(2-iodo-4-nitroanilino)-4-methoxybutan-1-ol has a molecular weight of 366.16 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodo-4-nitroanilino)-4-methoxybutan-1-ol is sourced from PubChem (CID 106157577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).