ethyl 3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropanoate

C12H14N2O7 — CID 171867002

IUPACethyl 3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1cc(C(N)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O7/c1-2-21-12(18)10(16)9(15)6-3-7(11(13)17)5-8(4-6)14(19)20/h3-5,9-10,15-16H,2H2,1H3,(H2,13,17)
InChIKeyRMDQKFZFDLQXQV-UHFFFAOYSA-N
MW298.25 g/mol
LogP-0.35
Rot. Bonds6

About ethyl 3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropanoate

ethyl 3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropanoate (PubChem CID 171867002) has the molecular formula C12H14N2O7 and a molecular weight of 298.25 g/mol. Its IUPAC name is ethyl 3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropanoate
PubChem CID171867002
Molecular FormulaC12H14N2O7
Molecular Weight298.25 g/mol
Exact Mass298.08
IUPAC Nameethyl 3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1cc(C(N)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O7/c1-2-21-12(18)10(16)9(15)6-3-7(11(13)17)5-8(4-6)14(19)20/h3-5,9-10,15-16H,2H2,1H3,(H2,13,17)
InChIKeyRMDQKFZFDLQXQV-UHFFFAOYSA-N
XLogP-0.35
TPSA152.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-nitrobenzoate
CID 171867059
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
3,5-dinitrobenzamide;triethoxy(propyl)silane
CID 158915248
3-(3-bromo-1,2-dihydroxypropyl)-5-nitrobenzamide
CID 171860886
methyl 3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-5-nitrobenzoate
CID 171865014
3-(3-acetamido-1,2-dihydroxypropyl)-5-nitrobenzamide
CID 170830962
ethyl 3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropanoate
CID 171866491
3,5-dinitrobenzamide;hydrochloride
CID 172864761
ethyl 2,3-dihydroxy-3-(2-methyl-4-nitrophenyl)propanoate
CID 171866574
ethyl 3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate
CID 171866471
ethyl 2,3-dihydroxy-3-(4-hydroxy-3-nitrophenyl)propanoate
CID 171866600
ethyl 3-(2-ethoxy-5-nitrophenyl)-2,3-dihydroxypropanoate
CID 171867034

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropanoate?
The IUPAC name of ethyl 3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropanoate (CID 171867002) is ethyl 3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropanoate.
What is the SMILES notation for ethyl 3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropanoate?
The canonical SMILES for ethyl 3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropanoate is CCOC(=O)C(O)C(O)c1cc(C(N)=O)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropanoate?
The InChIKey is RMDQKFZFDLQXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O7/c1-2-21-12(18)10(16)9(15)6-3-7(11(13)17)5-8(4-6)14(19)20/h3-5,9-10,15-16H,2H2,1H3,(H2,13,17).
What are the key properties of ethyl 3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropanoate?
ethyl 3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropanoate has a molecular weight of 298.25 g/mol, XLogP of -0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171867002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).