2-[(2-methyl-3-nitrophenyl)methylcarbamoylamino]oxyacetic acid

C11H13N3O6 — CID 103112801

IUPAC2-[(2-methyl-3-nitrophenyl)methylcarbamoylamino]oxyacetic acid
SMILESCc1c(CNC(=O)NOCC(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O6/c1-7-8(3-2-4-9(7)14(18)19)5-12-11(17)13-20-6-10(15)16/h2-4H,5-6H2,1H3,(H,15,16)(H2,12,13,17)
InChIKeyXBGGKVSYURTOOH-UHFFFAOYSA-N
MW283.24 g/mol
LogP0.72
Rot. Bonds6

About 2-[(2-methyl-3-nitrophenyl)methylcarbamoylamino]oxyacetic acid

2-[(2-methyl-3-nitrophenyl)methylcarbamoylamino]oxyacetic acid (PubChem CID 103112801) has the molecular formula C11H13N3O6 and a molecular weight of 283.24 g/mol. Its IUPAC name is 2-[(2-methyl-3-nitrophenyl)methylcarbamoylamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(2-methyl-3-nitrophenyl)methylcarbamoylamino]oxyacetic acid
PubChem CID103112801
Molecular FormulaC11H13N3O6
Molecular Weight283.24 g/mol
Exact Mass283.08
IUPAC Name2-[(2-methyl-3-nitrophenyl)methylcarbamoylamino]oxyacetic acid
SMILESCc1c(CNC(=O)NOCC(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O6/c1-7-8(3-2-4-9(7)14(18)19)5-12-11(17)13-20-6-10(15)16/h2-4H,5-6H2,1H3,(H,15,16)(H2,12,13,17)
InChIKeyXBGGKVSYURTOOH-UHFFFAOYSA-N
XLogP0.72
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 50.72
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

N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103113652
2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea
CID 83113507
1-[(2-methyl-3-nitrophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 103113094
2-bromo-N-[(2-methyl-3-nitrophenyl)methyl]benzamide
CID 103110629
2-amino-N-[(2-methyl-3-nitrophenyl)methyl]butanediamide
CID 103109428
2-amino-4-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]butanamide
CID 103109301
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
2-methyl-2-(methylamino)-N-[(2-methyl-3-nitrophenyl)methyl]propanamide
CID 103109500
2-bromo-3-methyl-N-[(2-methyl-3-nitrophenyl)methyl]butanamide
CID 103114767
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-3-nitrophenyl)methylcarbamoylamino]oxyacetic acid?
The IUPAC name of 2-[(2-methyl-3-nitrophenyl)methylcarbamoylamino]oxyacetic acid (CID 103112801) is 2-[(2-methyl-3-nitrophenyl)methylcarbamoylamino]oxyacetic acid.
What is the SMILES notation for 2-[(2-methyl-3-nitrophenyl)methylcarbamoylamino]oxyacetic acid?
The canonical SMILES for 2-[(2-methyl-3-nitrophenyl)methylcarbamoylamino]oxyacetic acid is Cc1c(CNC(=O)NOCC(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-methyl-3-nitrophenyl)methylcarbamoylamino]oxyacetic acid?
The InChIKey is XBGGKVSYURTOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O6/c1-7-8(3-2-4-9(7)14(18)19)5-12-11(17)13-20-6-10(15)16/h2-4H,5-6H2,1H3,(H,15,16)(H2,12,13,17).
What are the key properties of 2-[(2-methyl-3-nitrophenyl)methylcarbamoylamino]oxyacetic acid?
2-[(2-methyl-3-nitrophenyl)methylcarbamoylamino]oxyacetic acid has a molecular weight of 283.24 g/mol, XLogP of 0.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-3-nitrophenyl)methylcarbamoylamino]oxyacetic acid is sourced from PubChem (CID 103112801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).