2-[(2-chloro-5-nitrophenyl)carbamoylamino]oxyacetic acid

C9H8ClN3O6 — CID 113498327

IUPAC2-[(2-chloro-5-nitrophenyl)carbamoylamino]oxyacetic acid
SMILESO=C(O)CONC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C9H8ClN3O6/c10-6-2-1-5(13(17)18)3-7(6)11-9(16)12-19-4-8(14)15/h1-3H,4H2,(H,14,15)(H2,11,12,16)
InChIKeyFNLCKBYTWXDLHH-UHFFFAOYSA-N
MW289.63 g/mol
LogP1.39
Rot. Bonds5

About 2-[(2-chloro-5-nitrophenyl)carbamoylamino]oxyacetic acid

2-[(2-chloro-5-nitrophenyl)carbamoylamino]oxyacetic acid (PubChem CID 113498327) has the molecular formula C9H8ClN3O6 and a molecular weight of 289.63 g/mol. Its IUPAC name is 2-[(2-chloro-5-nitrophenyl)carbamoylamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(2-chloro-5-nitrophenyl)carbamoylamino]oxyacetic acid
PubChem CID113498327
Molecular FormulaC9H8ClN3O6
Molecular Weight289.63 g/mol
Exact Mass289.01
IUPAC Name2-[(2-chloro-5-nitrophenyl)carbamoylamino]oxyacetic acid
SMILESO=C(O)CONC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C9H8ClN3O6/c10-6-2-1-5(13(17)18)3-7(6)11-9(16)12-19-4-8(14)15/h1-3H,4H2,(H,14,15)(H2,11,12,16)
InChIKeyFNLCKBYTWXDLHH-UHFFFAOYSA-N
XLogP1.39
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.63
LogP ≤ 51.39
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

3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid
CID 62231127
ethyl N-(2-chloro-5-nitrophenyl)carbamate
CID 766427
2-[(2-chloro-5-nitrophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81086250
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381
2-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 112682889
1-(2-chloro-5-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 116655175
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
1-(2,5-dichlorophenyl)-3-(2-methoxy-5-nitrophenyl)urea
CID 108886216
5-(2-chloro-5-nitroanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 27156159
N,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide
CID 3519654
(2S)-2-[(2-chloro-5-nitrophenyl)carbamoylamino]pentanoic acid
CID 107566662
tert-butyl N-[2-[(2-chloro-5-nitrophenyl)carbamoylamino]ethyl]carbamate
CID 108864398

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-nitrophenyl)carbamoylamino]oxyacetic acid?
The IUPAC name of 2-[(2-chloro-5-nitrophenyl)carbamoylamino]oxyacetic acid (CID 113498327) is 2-[(2-chloro-5-nitrophenyl)carbamoylamino]oxyacetic acid.
What is the SMILES notation for 2-[(2-chloro-5-nitrophenyl)carbamoylamino]oxyacetic acid?
The canonical SMILES for 2-[(2-chloro-5-nitrophenyl)carbamoylamino]oxyacetic acid is O=C(O)CONC(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-[(2-chloro-5-nitrophenyl)carbamoylamino]oxyacetic acid?
The InChIKey is FNLCKBYTWXDLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O6/c10-6-2-1-5(13(17)18)3-7(6)11-9(16)12-19-4-8(14)15/h1-3H,4H2,(H,14,15)(H2,11,12,16).
What are the key properties of 2-[(2-chloro-5-nitrophenyl)carbamoylamino]oxyacetic acid?
2-[(2-chloro-5-nitrophenyl)carbamoylamino]oxyacetic acid has a molecular weight of 289.63 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-nitrophenyl)carbamoylamino]oxyacetic acid is sourced from PubChem (CID 113498327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).