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

C11H15IN2O3 — CID 115702114

IUPAC1-(4-iodo-2-nitroanilino)pentan-3-ol
SMILESCCC(O)CCNc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15IN2O3/c1-2-9(15)5-6-13-10-4-3-8(12)7-11(10)14(16)17/h3-4,7,9,13,15H,2,5-6H2,1H3
InChIKeyQRVHKBRKTAQSEU-UHFFFAOYSA-N
MW350.16 g/mol
LogP2.77
Rot. Bonds6

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

1-(4-iodo-2-nitroanilino)pentan-3-ol (PubChem CID 115702114) has the molecular formula C11H15IN2O3 and a molecular weight of 350.16 g/mol. Its IUPAC name is 1-(4-iodo-2-nitroanilino)pentan-3-ol.

Molecular Properties

Compound Name1-(4-iodo-2-nitroanilino)pentan-3-ol
PubChem CID115702114
Molecular FormulaC11H15IN2O3
Molecular Weight350.16 g/mol
Exact Mass350.01
IUPAC Name1-(4-iodo-2-nitroanilino)pentan-3-ol
SMILESCCC(O)CCNc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15IN2O3/c1-2-9(15)5-6-13-10-4-3-8(12)7-11(10)14(16)17/h3-4,7,9,13,15H,2,5-6H2,1H3
InChIKeyQRVHKBRKTAQSEU-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-[2-nitro-4-(trifluoromethyl)anilino]pentan-3-ol
CID 115702027
4-iodo-N-(3-methylsulfanylbutyl)-2-nitroaniline
CID 113494051
N-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66082684
1-(5-fluoro-2-nitroanilino)pentan-3-ol
CID 113497687
1-(3-iodo-4-nitroanilino)pentan-3-ol
CID 113259160
2-(4-iodo-2-nitroanilino)-N-methylethanesulfonamide
CID 114175339
4-iodo-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 66064095
4-iodo-N-(3-methoxypropyl)-2-nitroaniline
CID 60767123
4-iodo-N-(4-methylsulfanylbutyl)-2-nitroaniline
CID 115637372
3-(4-iodo-2-nitroanilino)propyl acetate
CID 126688448
2-(4-iodo-2-nitroanilino)ethanesulfonamide
CID 66066455
4-iodo-N-(3-methylpentan-2-yl)-2-nitroaniline
CID 66065681

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodo-2-nitroanilino)pentan-3-ol?
The IUPAC name of 1-(4-iodo-2-nitroanilino)pentan-3-ol (CID 115702114) is 1-(4-iodo-2-nitroanilino)pentan-3-ol.
What is the SMILES notation for 1-(4-iodo-2-nitroanilino)pentan-3-ol?
The canonical SMILES for 1-(4-iodo-2-nitroanilino)pentan-3-ol is CCC(O)CCNc1ccc(I)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-iodo-2-nitroanilino)pentan-3-ol?
The InChIKey is QRVHKBRKTAQSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2O3/c1-2-9(15)5-6-13-10-4-3-8(12)7-11(10)14(16)17/h3-4,7,9,13,15H,2,5-6H2,1H3.
What are the key properties of 1-(4-iodo-2-nitroanilino)pentan-3-ol?
1-(4-iodo-2-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-(4-iodo-2-nitroanilino)pentan-3-ol is sourced from PubChem (CID 115702114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).