2-[1-[(2-bromo-4-nitrophenyl)carbamoyl]azetidin-3-yl]acetic acid

C12H12BrN3O5 — CID 107810887

IUPAC2-[1-[(2-bromo-4-nitrophenyl)carbamoyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)Nc2ccc([N+](=O)[O-])cc2Br)C1
InChIInChI=1S/C12H12BrN3O5/c13-9-4-8(16(20)21)1-2-10(9)14-12(19)15-5-7(6-15)3-11(17)18/h1-2,4,7H,3,5-6H2,(H,14,19)(H,17,18)
InChIKeyGMPALDJAMIZPBG-UHFFFAOYSA-N
MW358.15 g/mol
LogP2.30
Rot. Bonds4

About 2-[1-[(2-bromo-4-nitrophenyl)carbamoyl]azetidin-3-yl]acetic acid

2-[1-[(2-bromo-4-nitrophenyl)carbamoyl]azetidin-3-yl]acetic acid (PubChem CID 107810887) has the molecular formula C12H12BrN3O5 and a molecular weight of 358.15 g/mol. Its IUPAC name is 2-[1-[(2-bromo-4-nitrophenyl)carbamoyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-bromo-4-nitrophenyl)carbamoyl]azetidin-3-yl]acetic acid
PubChem CID107810887
Molecular FormulaC12H12BrN3O5
Molecular Weight358.15 g/mol
Exact Mass357.00
IUPAC Name2-[1-[(2-bromo-4-nitrophenyl)carbamoyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)Nc2ccc([N+](=O)[O-])cc2Br)C1
InChIInChI=1S/C12H12BrN3O5/c13-9-4-8(16(20)21)1-2-10(9)14-12(19)15-5-7(6-15)3-11(17)18/h1-2,4,7H,3,5-6H2,(H,14,19)(H,17,18)
InChIKeyGMPALDJAMIZPBG-UHFFFAOYSA-N
XLogP2.30
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.15
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-[(5-bromo-2-methylphenyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64618820
2-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]acetic acid
CID 79608690
2-[1-[(2-chloro-4-methylphenyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64617426
3-[(2-bromo-4-nitrophenyl)carbamoyl-methylamino]propanoic acid
CID 107810910
N-(2-bromo-4-nitrophenyl)-2-piperidin-1-ylacetamide
CID 2946043
1-(aminomethyl)-N-(2-bromo-4-nitrophenyl)cyclobutane-1-carboxamide
CID 115447730
N-(2-bromo-4-nitrophenyl)-2-phenylsulfanylacetamide
CID 4173915
2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-3-yl]acetic acid
CID 62689074
N-(2-bromo-4-nitrophenyl)-2-(cyclopentylamino)acetamide
CID 60647189
N-(2-bromo-4-nitrophenyl)-3-methylbutanamide
CID 4604816
2-[1-[(2,4-dimethylphenyl)carbamoyl]piperidin-3-yl]acetic acid
CID 62690811
5-nitro-2-(piperidine-1-carbonylamino)benzoic acid
CID 79156697

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-bromo-4-nitrophenyl)carbamoyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(2-bromo-4-nitrophenyl)carbamoyl]azetidin-3-yl]acetic acid (CID 107810887) is 2-[1-[(2-bromo-4-nitrophenyl)carbamoyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2-bromo-4-nitrophenyl)carbamoyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(2-bromo-4-nitrophenyl)carbamoyl]azetidin-3-yl]acetic acid is O=C(O)CC1CN(C(=O)Nc2ccc([N+](=O)[O-])cc2Br)C1.
What is the InChIKey of 2-[1-[(2-bromo-4-nitrophenyl)carbamoyl]azetidin-3-yl]acetic acid?
The InChIKey is GMPALDJAMIZPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O5/c13-9-4-8(16(20)21)1-2-10(9)14-12(19)15-5-7(6-15)3-11(17)18/h1-2,4,7H,3,5-6H2,(H,14,19)(H,17,18).
What are the key properties of 2-[1-[(2-bromo-4-nitrophenyl)carbamoyl]azetidin-3-yl]acetic acid?
2-[1-[(2-bromo-4-nitrophenyl)carbamoyl]azetidin-3-yl]acetic acid has a molecular weight of 358.15 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-bromo-4-nitrophenyl)carbamoyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 107810887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).