1-(2-bromo-4-nitrophenyl)azetidin-3-amine

C9H10BrN3O2 — CID 65250099

IUPAC1-(2-bromo-4-nitrophenyl)azetidin-3-amine
SMILESNC1CN(c2ccc([N+](=O)[O-])cc2Br)C1
InChIInChI=1S/C9H10BrN3O2/c10-8-3-7(13(14)15)1-2-9(8)12-4-6(11)5-12/h1-3,6H,4-5,11H2
InChIKeyZEKPHFFALPCXCT-UHFFFAOYSA-N
MW272.10 g/mol
LogP1.50
Rot. Bonds2

About 1-(2-bromo-4-nitrophenyl)azetidin-3-amine

1-(2-bromo-4-nitrophenyl)azetidin-3-amine (PubChem CID 65250099) has the molecular formula C9H10BrN3O2 and a molecular weight of 272.10 g/mol. Its IUPAC name is 1-(2-bromo-4-nitrophenyl)azetidin-3-amine.

Molecular Properties

Compound Name1-(2-bromo-4-nitrophenyl)azetidin-3-amine
PubChem CID65250099
Molecular FormulaC9H10BrN3O2
Molecular Weight272.10 g/mol
Exact Mass271.00
IUPAC Name1-(2-bromo-4-nitrophenyl)azetidin-3-amine
SMILESNC1CN(c2ccc([N+](=O)[O-])cc2Br)C1
InChIInChI=1S/C9H10BrN3O2/c10-8-3-7(13(14)15)1-2-9(8)12-4-6(11)5-12/h1-3,6H,4-5,11H2
InChIKeyZEKPHFFALPCXCT-UHFFFAOYSA-N
XLogP1.50
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

1-(2-methyl-5-nitrophenyl)azetidin-3-amine
CID 65249583
1-(4-bromo-2-nitrophenyl)azetidin-3-amine
CID 65250097
2-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]acetic acid
CID 79608690
2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile
CID 67060532
1-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]ethanone
CID 63845492
N-[[1-(2-bromo-4-nitrophenyl)piperidin-3-yl]methyl]propan-2-amine
CID 63241451
5-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine
CID 79993039
1-(4-fluoro-2-nitrophenyl)azetidin-3-amine
CID 65249693
1-[1-(2-bromo-4-nitrophenyl)pyrrolidin-3-yl]-4-ethylpiperazine
CID 133320422
N-[[1-(2-bromo-4-nitrophenyl)piperidin-3-yl]methyl]-2,2-dimethylpropanamide
CID 133352828
(3aR,7aS)-2-(2-iodo-4-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 66094934
(3aR,7aS)-2-(2-chloro-4-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 43599554

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-nitrophenyl)azetidin-3-amine?
The IUPAC name of 1-(2-bromo-4-nitrophenyl)azetidin-3-amine (CID 65250099) is 1-(2-bromo-4-nitrophenyl)azetidin-3-amine.
What is the SMILES notation for 1-(2-bromo-4-nitrophenyl)azetidin-3-amine?
The canonical SMILES for 1-(2-bromo-4-nitrophenyl)azetidin-3-amine is NC1CN(c2ccc([N+](=O)[O-])cc2Br)C1.
What is the InChIKey of 1-(2-bromo-4-nitrophenyl)azetidin-3-amine?
The InChIKey is ZEKPHFFALPCXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3O2/c10-8-3-7(13(14)15)1-2-9(8)12-4-6(11)5-12/h1-3,6H,4-5,11H2.
What are the key properties of 1-(2-bromo-4-nitrophenyl)azetidin-3-amine?
1-(2-bromo-4-nitrophenyl)azetidin-3-amine has a molecular weight of 272.10 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-nitrophenyl)azetidin-3-amine is sourced from PubChem (CID 65250099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).