4-(4-iodo-N-methyl-2-nitroanilino)butan-2-ol

C11H15IN2O3 — CID 115658302

IUPAC4-(4-iodo-N-methyl-2-nitroanilino)butan-2-ol
SMILESCC(O)CCN(C)c1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15IN2O3/c1-8(15)5-6-13(2)10-4-3-9(12)7-11(10)14(16)17/h3-4,7-8,15H,5-6H2,1-2H3
InChIKeyGKPBIYVBJGJZFJ-UHFFFAOYSA-N
MW350.16 g/mol
LogP2.41
Rot. Bonds5

About 4-(4-iodo-N-methyl-2-nitroanilino)butan-2-ol

4-(4-iodo-N-methyl-2-nitroanilino)butan-2-ol (PubChem CID 115658302) has the molecular formula C11H15IN2O3 and a molecular weight of 350.16 g/mol. Its IUPAC name is 4-(4-iodo-N-methyl-2-nitroanilino)butan-2-ol.

Molecular Properties

Compound Name4-(4-iodo-N-methyl-2-nitroanilino)butan-2-ol
PubChem CID115658302
Molecular FormulaC11H15IN2O3
Molecular Weight350.16 g/mol
Exact Mass350.01
IUPAC Name4-(4-iodo-N-methyl-2-nitroanilino)butan-2-ol
SMILESCC(O)CCN(C)c1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15IN2O3/c1-8(15)5-6-13(2)10-4-3-9(12)7-11(10)14(16)17/h3-4,7-8,15H,5-6H2,1-2H3
InChIKeyGKPBIYVBJGJZFJ-UHFFFAOYSA-N
XLogP2.41
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.16
LogP ≤ 52.41
H-Bond Donors ≤ 51
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

2-(4-iodo-N-methyl-2-nitroanilino)ethanol
CID 66081720
3-(4-iodo-N-methyl-2-nitroanilino)propanoic acid
CID 66066231
4-(5-bromo-4-fluoro-N-methyl-2-nitroanilino)butan-2-ol
CID 116739667
(1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 78939538
1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 43506171
(1S)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 78940068
(1R)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 63371360
3-[4-(difluoromethyl)-N-methyl-2-nitroanilino]propan-1-ol
CID 112737697
(1S)-1-[4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]ethanol
CID 104869735
(1S)-1-[4-[methyl(3,3,3-trifluoropropyl)amino]-3-nitrophenyl]ethanol
CID 79009451
(1S)-1-[4-[2-ethoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 81057163
2-[N-(carboxymethyl)-4-iodo-2-nitroanilino]acetic acid
CID 66066432

Frequently Asked Questions

What is the IUPAC name of 4-(4-iodo-N-methyl-2-nitroanilino)butan-2-ol?
The IUPAC name of 4-(4-iodo-N-methyl-2-nitroanilino)butan-2-ol (CID 115658302) is 4-(4-iodo-N-methyl-2-nitroanilino)butan-2-ol.
What is the SMILES notation for 4-(4-iodo-N-methyl-2-nitroanilino)butan-2-ol?
The canonical SMILES for 4-(4-iodo-N-methyl-2-nitroanilino)butan-2-ol is CC(O)CCN(C)c1ccc(I)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-iodo-N-methyl-2-nitroanilino)butan-2-ol?
The InChIKey is GKPBIYVBJGJZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2O3/c1-8(15)5-6-13(2)10-4-3-9(12)7-11(10)14(16)17/h3-4,7-8,15H,5-6H2,1-2H3.
What are the key properties of 4-(4-iodo-N-methyl-2-nitroanilino)butan-2-ol?
4-(4-iodo-N-methyl-2-nitroanilino)butan-2-ol has a molecular weight of 350.16 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodo-N-methyl-2-nitroanilino)butan-2-ol is sourced from PubChem (CID 115658302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).