1-(5-carbamoyl-2-nitrophenyl)azetidine-3-carboxylic acid

C11H11N3O5 — CID 82995943

IUPAC1-(5-carbamoyl-2-nitrophenyl)azetidine-3-carboxylic acid
SMILESNC(=O)c1ccc([N+](=O)[O-])c(N2CC(C(=O)O)C2)c1
InChIInChI=1S/C11H11N3O5/c12-10(15)6-1-2-8(14(18)19)9(3-6)13-4-7(5-13)11(16)17/h1-3,7H,4-5H2,(H2,12,15)(H,16,17)
InChIKeyMYRVFZRCXXZKQR-UHFFFAOYSA-N
MW265.23 g/mol
LogP0.21
Rot. Bonds4

About 1-(5-carbamoyl-2-nitrophenyl)azetidine-3-carboxylic acid

1-(5-carbamoyl-2-nitrophenyl)azetidine-3-carboxylic acid (PubChem CID 82995943) has the molecular formula C11H11N3O5 and a molecular weight of 265.23 g/mol. Its IUPAC name is 1-(5-carbamoyl-2-nitrophenyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-carbamoyl-2-nitrophenyl)azetidine-3-carboxylic acid
PubChem CID82995943
Molecular FormulaC11H11N3O5
Molecular Weight265.23 g/mol
Exact Mass265.07
IUPAC Name1-(5-carbamoyl-2-nitrophenyl)azetidine-3-carboxylic acid
SMILESNC(=O)c1ccc([N+](=O)[O-])c(N2CC(C(=O)O)C2)c1
InChIInChI=1S/C11H11N3O5/c12-10(15)6-1-2-8(14(18)19)9(3-6)13-4-7(5-13)11(16)17/h1-3,7H,4-5H2,(H2,12,15)(H,16,17)
InChIKeyMYRVFZRCXXZKQR-UHFFFAOYSA-N
XLogP0.21
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 50.21
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

1-(5-amino-2-nitrophenyl)azetidine-3-carboxylic acid
CID 122064571
3-[(3S)-3-methylpiperazin-1-yl]-4-nitrobenzamide
CID 104977558
3-[3-(aminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 82994983
3-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 103976893
4-(3-hydroxyazetidin-1-yl)-3-nitrobenzamide
CID 63282677
3-(3,4-dihydroxypyrrolidin-1-yl)-N,N-dimethyl-4-nitrobenzamide
CID 106673469
3-(3-hydroxyazetidin-1-yl)-N-methyl-4-nitrobenzamide
CID 82988879
1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]azetidine-3-carboxylic acid
CID 122064632
3-[2-(1-aminoethyl)piperidin-1-yl]-4-nitrobenzamide
CID 82992157
1-(5-amino-2-nitrophenyl)piperidine-4-carboxylic acid
CID 120963881
1-[1-(5-chloro-2-nitrophenyl)azetidin-3-yl]ethanone
CID 90327098
1-(5-fluoro-4-iodo-2-nitrophenyl)azetidine-3-carboxylic acid
CID 66086940

Frequently Asked Questions

What is the IUPAC name of 1-(5-carbamoyl-2-nitrophenyl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(5-carbamoyl-2-nitrophenyl)azetidine-3-carboxylic acid (CID 82995943) is 1-(5-carbamoyl-2-nitrophenyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-carbamoyl-2-nitrophenyl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(5-carbamoyl-2-nitrophenyl)azetidine-3-carboxylic acid is NC(=O)c1ccc([N+](=O)[O-])c(N2CC(C(=O)O)C2)c1.
What is the InChIKey of 1-(5-carbamoyl-2-nitrophenyl)azetidine-3-carboxylic acid?
The InChIKey is MYRVFZRCXXZKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O5/c12-10(15)6-1-2-8(14(18)19)9(3-6)13-4-7(5-13)11(16)17/h1-3,7H,4-5H2,(H2,12,15)(H,16,17).
What are the key properties of 1-(5-carbamoyl-2-nitrophenyl)azetidine-3-carboxylic acid?
1-(5-carbamoyl-2-nitrophenyl)azetidine-3-carboxylic acid has a molecular weight of 265.23 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-carbamoyl-2-nitrophenyl)azetidine-3-carboxylic acid is sourced from PubChem (CID 82995943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).