3-[(2-chloro-4-nitroanilino)methyl]azetidin-3-ol

C10H12ClN3O3 — CID 114189716

IUPAC3-[(2-chloro-4-nitroanilino)methyl]azetidin-3-ol
SMILESO=[N+]([O-])c1ccc(NCC2(O)CNC2)c(Cl)c1
InChIInChI=1S/C10H12ClN3O3/c11-8-3-7(14(16)17)1-2-9(8)13-6-10(15)4-12-5-10/h1-3,12-13,15H,4-6H2
InChIKeyYIYFINYUPHCQFM-UHFFFAOYSA-N
MW257.68 g/mol
LogP0.99
Rot. Bonds4

About 3-[(2-chloro-4-nitroanilino)methyl]azetidin-3-ol

3-[(2-chloro-4-nitroanilino)methyl]azetidin-3-ol (PubChem CID 114189716) has the molecular formula C10H12ClN3O3 and a molecular weight of 257.68 g/mol. Its IUPAC name is 3-[(2-chloro-4-nitroanilino)methyl]azetidin-3-ol.

Molecular Properties

Compound Name3-[(2-chloro-4-nitroanilino)methyl]azetidin-3-ol
PubChem CID114189716
Molecular FormulaC10H12ClN3O3
Molecular Weight257.68 g/mol
Exact Mass257.06
IUPAC Name3-[(2-chloro-4-nitroanilino)methyl]azetidin-3-ol
SMILESO=[N+]([O-])c1ccc(NCC2(O)CNC2)c(Cl)c1
InChIInChI=1S/C10H12ClN3O3/c11-8-3-7(14(16)17)1-2-9(8)13-6-10(15)4-12-5-10/h1-3,12-13,15H,4-6H2
InChIKeyYIYFINYUPHCQFM-UHFFFAOYSA-N
XLogP0.99
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 50.99
H-Bond Donors ≤ 53
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

1-[(2-chloro-4-nitroanilino)methyl]cyclopentan-1-ol
CID 61223689
1-[(2-chloro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433293
2-chloro-4-nitro-N-[(1-propylcyclopropyl)methyl]aniline
CID 114100888
2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline
CID 104705574
2-chloro-4-nitro-N-pent-4-ynylaniline
CID 103704363
N-but-2-ynyl-2-chloro-4-nitroaniline
CID 115869271
2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43686171
1-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 62404749
2-(2-chloro-4-nitroanilino)-1-cyclopropylethanol
CID 55218910
1-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol
CID 66095755
2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline
CID 63622331
3-[(2-amino-4-nitroanilino)methyl]oxolan-3-ol
CID 106099393

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-nitroanilino)methyl]azetidin-3-ol?
The IUPAC name of 3-[(2-chloro-4-nitroanilino)methyl]azetidin-3-ol (CID 114189716) is 3-[(2-chloro-4-nitroanilino)methyl]azetidin-3-ol.
What is the SMILES notation for 3-[(2-chloro-4-nitroanilino)methyl]azetidin-3-ol?
The canonical SMILES for 3-[(2-chloro-4-nitroanilino)methyl]azetidin-3-ol is O=[N+]([O-])c1ccc(NCC2(O)CNC2)c(Cl)c1.
What is the InChIKey of 3-[(2-chloro-4-nitroanilino)methyl]azetidin-3-ol?
The InChIKey is YIYFINYUPHCQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O3/c11-8-3-7(14(16)17)1-2-9(8)13-6-10(15)4-12-5-10/h1-3,12-13,15H,4-6H2.
What are the key properties of 3-[(2-chloro-4-nitroanilino)methyl]azetidin-3-ol?
3-[(2-chloro-4-nitroanilino)methyl]azetidin-3-ol has a molecular weight of 257.68 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-nitroanilino)methyl]azetidin-3-ol is sourced from PubChem (CID 114189716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).