1-(3-amino-4-nitrophenyl)azetidin-3-amine

C9H12N4O2 — CID 106749879

IUPAC1-(3-amino-4-nitrophenyl)azetidin-3-amine
SMILESNc1cc(N2CC(N)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O2/c10-6-4-12(5-6)7-1-2-9(13(14)15)8(11)3-7/h1-3,6H,4-5,10-11H2
InChIKeyWMLIPEKFYBZPNQ-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.32
Rot. Bonds2

About 1-(3-amino-4-nitrophenyl)azetidin-3-amine

1-(3-amino-4-nitrophenyl)azetidin-3-amine (PubChem CID 106749879) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is 1-(3-amino-4-nitrophenyl)azetidin-3-amine.

Molecular Properties

Compound Name1-(3-amino-4-nitrophenyl)azetidin-3-amine
PubChem CID106749879
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name1-(3-amino-4-nitrophenyl)azetidin-3-amine
SMILESNc1cc(N2CC(N)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O2/c10-6-4-12(5-6)7-1-2-9(13(14)15)8(11)3-7/h1-3,6H,4-5,10-11H2
InChIKeyWMLIPEKFYBZPNQ-UHFFFAOYSA-N
XLogP0.32
TPSA98.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-nitroaniline
CID 114042508
1-(3-methoxy-4-nitrophenyl)azetidin-3-amine
CID 65249752
2-nitro-5-piperazin-4-ium-1-ylaniline
CID 7059955
5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-nitroaniline
CID 21032416
5-[4-(2-aminoethyl)piperidin-1-yl]-2-nitroaniline
CID 106749863
5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-nitroaniline
CID 106750014
5-[3-(methoxymethyl)piperidin-1-yl]-2-nitroaniline
CID 106751923
2-nitro-5-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]aniline
CID 58624800
2-nitro-5-[4-(trideuteriomethyl)piperazin-1-yl]aniline
CID 170549661
5-(4-ethylpiperazin-1-yl)-2-nitroaniline
CID 59845904
5-(2,5-dimethylmorpholin-4-yl)-2-nitroaniline
CID 106751450
5-[4-(2-methylpropyl)piperazin-1-yl]-2-nitroaniline
CID 106751657

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-nitrophenyl)azetidin-3-amine?
The IUPAC name of 1-(3-amino-4-nitrophenyl)azetidin-3-amine (CID 106749879) is 1-(3-amino-4-nitrophenyl)azetidin-3-amine.
What is the SMILES notation for 1-(3-amino-4-nitrophenyl)azetidin-3-amine?
The canonical SMILES for 1-(3-amino-4-nitrophenyl)azetidin-3-amine is Nc1cc(N2CC(N)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-amino-4-nitrophenyl)azetidin-3-amine?
The InChIKey is WMLIPEKFYBZPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2/c10-6-4-12(5-6)7-1-2-9(13(14)15)8(11)3-7/h1-3,6H,4-5,10-11H2.
What are the key properties of 1-(3-amino-4-nitrophenyl)azetidin-3-amine?
1-(3-amino-4-nitrophenyl)azetidin-3-amine has a molecular weight of 208.22 g/mol, XLogP of 0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-nitrophenyl)azetidin-3-amine is sourced from PubChem (CID 106749879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).