3-(4-iodo-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol

C12H15IN2O3 — CID 114630141

IUPAC3-(4-iodo-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol
SMILESCC1(C)C(O)CC1Nc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15IN2O3/c1-12(2)10(6-11(12)16)14-8-4-3-7(13)5-9(8)15(17)18/h3-5,10-11,14,16H,6H2,1-2H3
InChIKeyZTBMHKNOCSUJHV-UHFFFAOYSA-N
MW362.17 g/mol
LogP2.77
Rot. Bonds3

About 3-(4-iodo-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol

3-(4-iodo-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol (PubChem CID 114630141) has the molecular formula C12H15IN2O3 and a molecular weight of 362.17 g/mol. Its IUPAC name is 3-(4-iodo-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol.

Molecular Properties

Compound Name3-(4-iodo-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol
PubChem CID114630141
Molecular FormulaC12H15IN2O3
Molecular Weight362.17 g/mol
Exact Mass362.01
IUPAC Name3-(4-iodo-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol
SMILESCC1(C)C(O)CC1Nc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15IN2O3/c1-12(2)10(6-11(12)16)14-8-4-3-7(13)5-9(8)15(17)18/h3-5,10-11,14,16H,6H2,1-2H3
InChIKeyZTBMHKNOCSUJHV-UHFFFAOYSA-N
XLogP2.77
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.17
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

3-(2-chloro-4-iodoanilino)-2,2-dimethylcyclobutan-1-ol
CID 112633652
3-(5-methoxy-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol
CID 114630159
N-cyclobutyl-4-iodo-2-nitroaniline
CID 63713876
2,2-dimethyl-3-[(3-nitro-2-pyridinyl)amino]cyclobutan-1-ol
CID 114630093
N-(4-iodo-2-nitrophenyl)-1-methylpyrrolidin-3-amine
CID 66065475
N-(4-iodo-2-nitrophenyl)pyrrolidin-3-amine
CID 66081891
methyl 4-(4-iodo-2-nitroanilino)piperidine-1-carboxylate
CID 133273494
3-[(6-chloro-4-nitro-2-pyridinyl)amino]-2,2-dimethylcyclobutan-1-ol
CID 104952878
N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-methyl-2-nitroaniline
CID 64851524
2,2-dimethyl-3-[2-nitro-3-(propylamino)anilino]cyclobutan-1-ol
CID 114632931
1-ethyl-N-(4-iodo-2-nitrophenyl)piperidin-4-amine
CID 60970857
2,2-dimethyl-3-[(2-methyl-3-nitrophenyl)methylamino]cyclobutan-1-ol
CID 114629537

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodo-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol?
The IUPAC name of 3-(4-iodo-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol (CID 114630141) is 3-(4-iodo-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol.
What is the SMILES notation for 3-(4-iodo-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol?
The canonical SMILES for 3-(4-iodo-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol is CC1(C)C(O)CC1Nc1ccc(I)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-iodo-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol?
The InChIKey is ZTBMHKNOCSUJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2O3/c1-12(2)10(6-11(12)16)14-8-4-3-7(13)5-9(8)15(17)18/h3-5,10-11,14,16H,6H2,1-2H3.
What are the key properties of 3-(4-iodo-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol?
3-(4-iodo-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol has a molecular weight of 362.17 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodo-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol is sourced from PubChem (CID 114630141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).