3-(5-methoxy-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol

C13H18N2O4 — CID 114630159

IUPAC3-(5-methoxy-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol
SMILESCOc1ccc([N+](=O)[O-])c(NC2CC(O)C2(C)C)c1
InChIInChI=1S/C13H18N2O4/c1-13(2)11(7-12(13)16)14-9-6-8(19-3)4-5-10(9)15(17)18/h4-6,11-12,14,16H,7H2,1-3H3
InChIKeyXYFGEYAZHGECTO-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.17
Rot. Bonds4

About 3-(5-methoxy-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol

3-(5-methoxy-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol (PubChem CID 114630159) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-(5-methoxy-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol.

Molecular Properties

Compound Name3-(5-methoxy-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol
PubChem CID114630159
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-(5-methoxy-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol
SMILESCOc1ccc([N+](=O)[O-])c(NC2CC(O)C2(C)C)c1
InChIInChI=1S/C13H18N2O4/c1-13(2)11(7-12(13)16)14-9-6-8(19-3)4-5-10(9)15(17)18/h4-6,11-12,14,16H,7H2,1-3H3
InChIKeyXYFGEYAZHGECTO-UHFFFAOYSA-N
XLogP2.17
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-methoxybenzoic acid
CID 114631791
3-(4-iodo-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol
CID 114630141
N-(5-methoxy-2-nitrophenyl)-2,2-dimethyloxan-4-amine
CID 115563832
5-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline
CID 107302345
N-(5-methoxy-2-nitrophenyl)oxolan-3-amine
CID 80714205
N-cyclohex-3-en-1-yl-5-methoxy-2-nitroaniline
CID 79033286
N-(5-methoxy-2-nitrophenyl)-1,3-dimethylpiperidin-4-amine
CID 114504788
2,2-dimethyl-3-[(3-nitro-2-pyridinyl)amino]cyclobutan-1-ol
CID 114630093
3-[(6-chloro-4-nitro-2-pyridinyl)amino]-2,2-dimethylcyclobutan-1-ol
CID 104952878
N-(5-methoxy-2-nitrophenyl)-4-methylpiperidin-4-amine
CID 114697146
2-N-(1,3-dioxolan-2-ylmethyl)-4-methoxybenzene-1,2-diamine;N-(1,3-dioxolan-2-ylmethyl)-5-methoxy-2-nitroaniline
CID 159090492
2-(hydroxymethyl)-2-(5-methoxy-2-nitroanilino)propane-1,3-diol
CID 107849465

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol?
The IUPAC name of 3-(5-methoxy-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol (CID 114630159) is 3-(5-methoxy-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol.
What is the SMILES notation for 3-(5-methoxy-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol?
The canonical SMILES for 3-(5-methoxy-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol is COc1ccc([N+](=O)[O-])c(NC2CC(O)C2(C)C)c1.
What is the InChIKey of 3-(5-methoxy-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol?
The InChIKey is XYFGEYAZHGECTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-13(2)11(7-12(13)16)14-9-6-8(19-3)4-5-10(9)15(17)18/h4-6,11-12,14,16H,7H2,1-3H3.
What are the key properties of 3-(5-methoxy-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol?
3-(5-methoxy-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol has a molecular weight of 266.30 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol is sourced from PubChem (CID 114630159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).