methyl 2-[(3,5-dinitrophenyl)carbamoyl]-3-(3-oxobutanoyloxy)butanoate

C16H17N3O10 — CID 19884352

IUPACmethyl 2-[(3,5-dinitrophenyl)carbamoyl]-3-(3-oxobutanoyloxy)butanoate
SMILESCOC(=O)C(C(=O)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(C)OC(=O)CC(C)=O
InChIInChI=1S/C16H17N3O10/c1-8(20)4-13(21)29-9(2)14(16(23)28-3)15(22)17-10-5-11(18(24)25)7-12(6-10)19(26)27/h5-7,9,14H,4H2,1-3H3,(H,17,22)
InChIKeyABFCFDRFLVUWKW-UHFFFAOYSA-N
MW411.32 g/mol
LogP1.14
Rot. Bonds9

About methyl 2-[(3,5-dinitrophenyl)carbamoyl]-3-(3-oxobutanoyloxy)butanoate

methyl 2-[(3,5-dinitrophenyl)carbamoyl]-3-(3-oxobutanoyloxy)butanoate (PubChem CID 19884352) has the molecular formula C16H17N3O10 and a molecular weight of 411.32 g/mol. Its IUPAC name is methyl 2-[(3,5-dinitrophenyl)carbamoyl]-3-(3-oxobutanoyloxy)butanoate.

Molecular Properties

Compound Namemethyl 2-[(3,5-dinitrophenyl)carbamoyl]-3-(3-oxobutanoyloxy)butanoate
PubChem CID19884352
Molecular FormulaC16H17N3O10
Molecular Weight411.32 g/mol
Exact Mass411.09
IUPAC Namemethyl 2-[(3,5-dinitrophenyl)carbamoyl]-3-(3-oxobutanoyloxy)butanoate
SMILESCOC(=O)C(C(=O)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(C)OC(=O)CC(C)=O
InChIInChI=1S/C16H17N3O10/c1-8(20)4-13(21)29-9(2)14(16(23)28-3)15(22)17-10-5-11(18(24)25)7-12(6-10)19(26)27/h5-7,9,14H,4H2,1-3H3,(H,17,22)
InChIKeyABFCFDRFLVUWKW-UHFFFAOYSA-N
XLogP1.14
TPSA185.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.32
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[(3,5-dinitrophenyl)carbamoyl]-3-(3-oxobutanoyloxy)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[(2S)-2-aminopropanoyl]amino]-5-nitrobenzoate;hydrochloride
CID 119290389
N-(3-fluoro-5-nitrophenyl)-2-methylpropanamide
CID 107335340
hexan-2-yl N-(3,5-dinitrophenyl)carbamate
CID 2794480
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530
dimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate
CID 19027104
methyl 3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-5-nitrobenzoate
CID 95630341
(2S)-2-amino-N-(3-fluoro-5-nitrophenyl)-4-methylpentanamide
CID 107335024
dimethyl (2S,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate
CID 26975254
1-phenylpropyl N-(3,5-dinitrophenyl)carbamate
CID 2794109
3-O-[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 16796602
4-amino-N-(3-fluoro-5-nitrophenyl)-3-methoxybutanamide
CID 107334980
N-[3-(2-hydroxyethyl)-5-nitrophenyl]acetamide
CID 91552983

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5-dinitrophenyl)carbamoyl]-3-(3-oxobutanoyloxy)butanoate?
The IUPAC name of methyl 2-[(3,5-dinitrophenyl)carbamoyl]-3-(3-oxobutanoyloxy)butanoate (CID 19884352) is methyl 2-[(3,5-dinitrophenyl)carbamoyl]-3-(3-oxobutanoyloxy)butanoate.
What is the SMILES notation for methyl 2-[(3,5-dinitrophenyl)carbamoyl]-3-(3-oxobutanoyloxy)butanoate?
The canonical SMILES for methyl 2-[(3,5-dinitrophenyl)carbamoyl]-3-(3-oxobutanoyloxy)butanoate is COC(=O)C(C(=O)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(C)OC(=O)CC(C)=O.
What is the InChIKey of methyl 2-[(3,5-dinitrophenyl)carbamoyl]-3-(3-oxobutanoyloxy)butanoate?
The InChIKey is ABFCFDRFLVUWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O10/c1-8(20)4-13(21)29-9(2)14(16(23)28-3)15(22)17-10-5-11(18(24)25)7-12(6-10)19(26)27/h5-7,9,14H,4H2,1-3H3,(H,17,22).
What are the key properties of methyl 2-[(3,5-dinitrophenyl)carbamoyl]-3-(3-oxobutanoyloxy)butanoate?
methyl 2-[(3,5-dinitrophenyl)carbamoyl]-3-(3-oxobutanoyloxy)butanoate has a molecular weight of 411.32 g/mol, XLogP of 1.14, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5-dinitrophenyl)carbamoyl]-3-(3-oxobutanoyloxy)butanoate is sourced from PubChem (CID 19884352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).