1-(3-iodo-4-nitroanilino)pentan-3-ol

C11H15IN2O3 — CID 113259160

IUPAC1-(3-iodo-4-nitroanilino)pentan-3-ol
SMILESCCC(O)CCNc1ccc([N+](=O)[O-])c(I)c1
InChIInChI=1S/C11H15IN2O3/c1-2-9(15)5-6-13-8-3-4-11(14(16)17)10(12)7-8/h3-4,7,9,13,15H,2,5-6H2,1H3
InChIKeyYPZQQKHGHSBPHA-UHFFFAOYSA-N
MW350.16 g/mol
LogP2.77
Rot. Bonds6

About 1-(3-iodo-4-nitroanilino)pentan-3-ol

1-(3-iodo-4-nitroanilino)pentan-3-ol (PubChem CID 113259160) has the molecular formula C11H15IN2O3 and a molecular weight of 350.16 g/mol. Its IUPAC name is 1-(3-iodo-4-nitroanilino)pentan-3-ol.

Molecular Properties

Compound Name1-(3-iodo-4-nitroanilino)pentan-3-ol
PubChem CID113259160
Molecular FormulaC11H15IN2O3
Molecular Weight350.16 g/mol
Exact Mass350.01
IUPAC Name1-(3-iodo-4-nitroanilino)pentan-3-ol
SMILESCCC(O)CCNc1ccc([N+](=O)[O-])c(I)c1
InChIInChI=1S/C11H15IN2O3/c1-2-9(15)5-6-13-8-3-4-11(14(16)17)10(12)7-8/h3-4,7,9,13,15H,2,5-6H2,1H3
InChIKeyYPZQQKHGHSBPHA-UHFFFAOYSA-N
XLogP2.77
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.16
LogP ≤ 52.77
H-Bond Donors ≤ 52
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-(4-iodo-2-nitroanilino)pentan-3-ol
CID 115702114
1-(5-fluoro-2-nitroanilino)pentan-3-ol
CID 113497687
N-(2,2-difluoroethyl)-3-iodo-4-nitroaniline
CID 103715303
3-iodo-4-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 103710833
3-iodo-N-(1-methoxybutan-2-yl)-4-nitroaniline
CID 106493264
1-[(6-amino-5-nitro-2-pyridinyl)amino]pentan-3-ol
CID 113497685
3-(3-iodo-4-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106350723
1-(2-methyl-6-nitroanilino)pentan-3-ol
CID 115702028
3-iodo-N-(2-methylsulfinylpropyl)-4-nitroaniline
CID 103846785
1-[2-nitro-4-(trifluoromethyl)anilino]pentan-3-ol
CID 115702027
1-[(6-methoxy-3-nitro-2-pyridinyl)amino]pentan-3-ol
CID 115702124
N-[1-(4-fluorophenyl)ethyl]-3-iodo-4-nitroaniline
CID 106493194

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodo-4-nitroanilino)pentan-3-ol?
The IUPAC name of 1-(3-iodo-4-nitroanilino)pentan-3-ol (CID 113259160) is 1-(3-iodo-4-nitroanilino)pentan-3-ol.
What is the SMILES notation for 1-(3-iodo-4-nitroanilino)pentan-3-ol?
The canonical SMILES for 1-(3-iodo-4-nitroanilino)pentan-3-ol is CCC(O)CCNc1ccc([N+](=O)[O-])c(I)c1.
What is the InChIKey of 1-(3-iodo-4-nitroanilino)pentan-3-ol?
The InChIKey is YPZQQKHGHSBPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2O3/c1-2-9(15)5-6-13-8-3-4-11(14(16)17)10(12)7-8/h3-4,7,9,13,15H,2,5-6H2,1H3.
What are the key properties of 1-(3-iodo-4-nitroanilino)pentan-3-ol?
1-(3-iodo-4-nitroanilino)pentan-3-ol has a molecular weight of 350.16 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodo-4-nitroanilino)pentan-3-ol is sourced from PubChem (CID 113259160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).