[3-[(3-methyl-4-nitroanilino)methyl]oxetan-3-yl]methanol

C12H16N2O4 — CID 133399165

IUPAC[3-[(3-methyl-4-nitroanilino)methyl]oxetan-3-yl]methanol
SMILESCc1cc(NCC2(CO)COC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-9-4-10(2-3-11(9)14(16)17)13-5-12(6-15)7-18-8-12/h2-4,13,15H,5-8H2,1H3
InChIKeyXZRTXVBHNKXSCP-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.32
Rot. Bonds5

About [3-[(3-methyl-4-nitroanilino)methyl]oxetan-3-yl]methanol

[3-[(3-methyl-4-nitroanilino)methyl]oxetan-3-yl]methanol (PubChem CID 133399165) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is [3-[(3-methyl-4-nitroanilino)methyl]oxetan-3-yl]methanol.

Molecular Properties

Compound Name[3-[(3-methyl-4-nitroanilino)methyl]oxetan-3-yl]methanol
PubChem CID133399165
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name[3-[(3-methyl-4-nitroanilino)methyl]oxetan-3-yl]methanol
SMILESCc1cc(NCC2(CO)COC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-9-4-10(2-3-11(9)14(16)17)13-5-12(6-15)7-18-8-12/h2-4,13,15H,5-8H2,1H3
InChIKeyXZRTXVBHNKXSCP-UHFFFAOYSA-N
XLogP1.32
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.32
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

[3-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]oxetan-3-yl]methanol
CID 133399192
2-[1-[(4-methyl-3-nitroanilino)methyl]cyclopropyl]ethanol
CID 114757146
N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
2-methyl-2-[(3-methyl-4-nitroanilino)methyl]cyclohexan-1-ol
CID 133344088
2-methyl-N-(3-methyl-4-nitrophenyl)oxirane-2-carboxamide
CID 71420003
3-methyl-4-nitro-N-prop-2-ynylaniline
CID 62140888
N-(2-chloroprop-2-enyl)-3-methyl-4-nitroaniline
CID 115637284
N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-methyl-4-nitroaniline
CID 93423975
[3-[[(2-methyl-1,3-benzoxazol-6-yl)amino]methyl]oxetan-3-yl]methanol
CID 115248821
3-methyl-3-(3-methyl-4-nitroanilino)butan-1-ol
CID 115886083
3-(difluoromethoxy)-N-[(3-methyloxetan-3-yl)methyl]-4-nitroaniline
CID 133352953
4,4-dimethyl-2-[(3-methyl-4-nitroanilino)methyl]pentanoic acid
CID 107475161

Frequently Asked Questions

What is the IUPAC name of [3-[(3-methyl-4-nitroanilino)methyl]oxetan-3-yl]methanol?
The IUPAC name of [3-[(3-methyl-4-nitroanilino)methyl]oxetan-3-yl]methanol (CID 133399165) is [3-[(3-methyl-4-nitroanilino)methyl]oxetan-3-yl]methanol.
What is the SMILES notation for [3-[(3-methyl-4-nitroanilino)methyl]oxetan-3-yl]methanol?
The canonical SMILES for [3-[(3-methyl-4-nitroanilino)methyl]oxetan-3-yl]methanol is Cc1cc(NCC2(CO)COC2)ccc1[N+](=O)[O-].
What is the InChIKey of [3-[(3-methyl-4-nitroanilino)methyl]oxetan-3-yl]methanol?
The InChIKey is XZRTXVBHNKXSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-9-4-10(2-3-11(9)14(16)17)13-5-12(6-15)7-18-8-12/h2-4,13,15H,5-8H2,1H3.
What are the key properties of [3-[(3-methyl-4-nitroanilino)methyl]oxetan-3-yl]methanol?
[3-[(3-methyl-4-nitroanilino)methyl]oxetan-3-yl]methanol has a molecular weight of 252.27 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-methyl-4-nitroanilino)methyl]oxetan-3-yl]methanol is sourced from PubChem (CID 133399165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).