2-[(2-methoxy-5-nitrophenyl)methylcarbamoylamino]acetic acid

C11H13N3O6 — CID 43247127

IUPAC2-[(2-methoxy-5-nitrophenyl)methylcarbamoylamino]acetic acid
SMILESCOc1ccc([N+](=O)[O-])cc1CNC(=O)NCC(=O)O
InChIInChI=1S/C11H13N3O6/c1-20-9-3-2-8(14(18)19)4-7(9)5-12-11(17)13-6-10(15)16/h2-4H,5-6H2,1H3,(H,15,16)(H2,12,13,17)
InChIKeyHFVBOCMNPHTQJW-UHFFFAOYSA-N
MW283.24 g/mol
LogP0.49
Rot. Bonds6

About 2-[(2-methoxy-5-nitrophenyl)methylcarbamoylamino]acetic acid

2-[(2-methoxy-5-nitrophenyl)methylcarbamoylamino]acetic acid (PubChem CID 43247127) has the molecular formula C11H13N3O6 and a molecular weight of 283.24 g/mol. Its IUPAC name is 2-[(2-methoxy-5-nitrophenyl)methylcarbamoylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-methoxy-5-nitrophenyl)methylcarbamoylamino]acetic acid
PubChem CID43247127
Molecular FormulaC11H13N3O6
Molecular Weight283.24 g/mol
Exact Mass283.08
IUPAC Name2-[(2-methoxy-5-nitrophenyl)methylcarbamoylamino]acetic acid
SMILESCOc1ccc([N+](=O)[O-])cc1CNC(=O)NCC(=O)O
InChIInChI=1S/C11H13N3O6/c1-20-9-3-2-8(14(18)19)4-7(9)5-12-11(17)13-6-10(15)16/h2-4H,5-6H2,1H3,(H,15,16)(H2,12,13,17)
InChIKeyHFVBOCMNPHTQJW-UHFFFAOYSA-N
XLogP0.49
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 ≤ 50.49
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-methoxy-5-nitrophenyl)methyl]acetamide
CID 20650534
2-[2-[(2-methoxy-5-nitrophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 120699103
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
(2R)-2-[(2-methoxy-5-nitrophenyl)methylamino]propanoic acid
CID 83194735
2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanoic acid
CID 43468781
methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370815
2-[(2-methoxy-5-nitrophenyl)methylamino]propanamide
CID 43329475
3-[2-[(2-methoxy-5-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83113340
4-(aminomethyl)-N-[(2-methoxy-5-nitrophenyl)methyl]oxane-4-carboxamide
CID 120927015
3-[(2-methoxy-5-nitrophenyl)methylamino]propan-1-ol
CID 43393003
2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanamide
CID 103913981
2-[(2-methoxy-5-nitrophenyl)methylamino]ethyl carbamate
CID 83210722

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-5-nitrophenyl)methylcarbamoylamino]acetic acid?
The IUPAC name of 2-[(2-methoxy-5-nitrophenyl)methylcarbamoylamino]acetic acid (CID 43247127) is 2-[(2-methoxy-5-nitrophenyl)methylcarbamoylamino]acetic acid.
What is the SMILES notation for 2-[(2-methoxy-5-nitrophenyl)methylcarbamoylamino]acetic acid?
The canonical SMILES for 2-[(2-methoxy-5-nitrophenyl)methylcarbamoylamino]acetic acid is COc1ccc([N+](=O)[O-])cc1CNC(=O)NCC(=O)O.
What is the InChIKey of 2-[(2-methoxy-5-nitrophenyl)methylcarbamoylamino]acetic acid?
The InChIKey is HFVBOCMNPHTQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O6/c1-20-9-3-2-8(14(18)19)4-7(9)5-12-11(17)13-6-10(15)16/h2-4H,5-6H2,1H3,(H,15,16)(H2,12,13,17).
What are the key properties of 2-[(2-methoxy-5-nitrophenyl)methylcarbamoylamino]acetic acid?
2-[(2-methoxy-5-nitrophenyl)methylcarbamoylamino]acetic acid has a molecular weight of 283.24 g/mol, XLogP of 0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-5-nitrophenyl)methylcarbamoylamino]acetic acid is sourced from PubChem (CID 43247127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).