[2-[(2-methoxy-2-oxoacetyl)amino]-6-nitrophenyl] propanoate

C12H12N2O7 — CID 175282104

IUPAC[2-[(2-methoxy-2-oxoacetyl)amino]-6-nitrophenyl] propanoate
SMILESCCC(=O)Oc1c(NC(=O)C(=O)OC)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O7/c1-3-9(15)21-10-7(13-11(16)12(17)20-2)5-4-6-8(10)14(18)19/h4-6H,3H2,1-2H3,(H,13,16)
InChIKeyYOTNRCHOEKCPOE-UHFFFAOYSA-N
MW296.24 g/mol
LogP1.02
Rot. Bonds4

About [2-[(2-methoxy-2-oxoacetyl)amino]-6-nitrophenyl] propanoate

[2-[(2-methoxy-2-oxoacetyl)amino]-6-nitrophenyl] propanoate (PubChem CID 175282104) has the molecular formula C12H12N2O7 and a molecular weight of 296.24 g/mol. Its IUPAC name is [2-[(2-methoxy-2-oxoacetyl)amino]-6-nitrophenyl] propanoate.

Molecular Properties

Compound Name[2-[(2-methoxy-2-oxoacetyl)amino]-6-nitrophenyl] propanoate
PubChem CID175282104
Molecular FormulaC12H12N2O7
Molecular Weight296.24 g/mol
Exact Mass296.06
IUPAC Name[2-[(2-methoxy-2-oxoacetyl)amino]-6-nitrophenyl] propanoate
SMILESCCC(=O)Oc1c(NC(=O)C(=O)OC)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O7/c1-3-9(15)21-10-7(13-11(16)12(17)20-2)5-4-6-8(10)14(18)19/h4-6H,3H2,1-2H3,(H,13,16)
InChIKeyYOTNRCHOEKCPOE-UHFFFAOYSA-N
XLogP1.02
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxy-3-nitrophenyl)-2-propylpentanamide
CID 24847620
(3-fluoro-2,6-dinitrophenyl) propanoate
CID 174727561
methyl 2-(2,4-dinitroanilino)-2-oxoacetate
CID 5251417
(2,6-dichloro-3-nitrophenyl) propanoate
CID 70528775
(2-fluoro-6-nitrophenyl) methyl carbonate
CID 67247258
N-(2-bromo-3-nitrophenyl)acetamide
CID 68518148
methyl 2-(2-chloro-3-nitrophenyl)acetate
CID 141051906
(2-ethoxy-6-nitrophenyl) pentanoate
CID 91273218
methyl 3-(2-methyl-3-nitroanilino)propanoate
CID 63076226
2-amino-N-(6-bicyclo[3.1.0]hexa-1(6),2,4-trienyl)-6-nitrobenzamide;methyl propanoate
CID 174533895
2-amino-3-methoxy-N-(2-methyl-3-nitrophenyl)propanamide
CID 81082853
methyl 2-(2-nitrophenyl)acetate
CID 520464

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxy-2-oxoacetyl)amino]-6-nitrophenyl] propanoate?
The IUPAC name of [2-[(2-methoxy-2-oxoacetyl)amino]-6-nitrophenyl] propanoate (CID 175282104) is [2-[(2-methoxy-2-oxoacetyl)amino]-6-nitrophenyl] propanoate.
What is the SMILES notation for [2-[(2-methoxy-2-oxoacetyl)amino]-6-nitrophenyl] propanoate?
The canonical SMILES for [2-[(2-methoxy-2-oxoacetyl)amino]-6-nitrophenyl] propanoate is CCC(=O)Oc1c(NC(=O)C(=O)OC)cccc1[N+](=O)[O-].
What is the InChIKey of [2-[(2-methoxy-2-oxoacetyl)amino]-6-nitrophenyl] propanoate?
The InChIKey is YOTNRCHOEKCPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O7/c1-3-9(15)21-10-7(13-11(16)12(17)20-2)5-4-6-8(10)14(18)19/h4-6H,3H2,1-2H3,(H,13,16).
What are the key properties of [2-[(2-methoxy-2-oxoacetyl)amino]-6-nitrophenyl] propanoate?
[2-[(2-methoxy-2-oxoacetyl)amino]-6-nitrophenyl] propanoate has a molecular weight of 296.24 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxy-2-oxoacetyl)amino]-6-nitrophenyl] propanoate is sourced from PubChem (CID 175282104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).