dimethyl (E)-2-[methyl-[(2-nitrophenyl)methyl]amino]but-2-enedioate

C14H16N2O6 — CID 11449676

IUPACdimethyl (E)-2-[methyl-[(2-nitrophenyl)methyl]amino]but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)N(C)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O6/c1-15(12(14(18)22-3)8-13(17)21-2)9-10-6-4-5-7-11(10)16(19)20/h4-8H,9H2,1-3H3/b12-8+
InChIKeyWQGLCUMTBCCKHU-XYOKQWHBSA-N
MW308.29 g/mol
LogP1.26
Rot. Bonds6

About dimethyl (E)-2-[methyl-[(2-nitrophenyl)methyl]amino]but-2-enedioate

dimethyl (E)-2-[methyl-[(2-nitrophenyl)methyl]amino]but-2-enedioate (PubChem CID 11449676) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is dimethyl (E)-2-[methyl-[(2-nitrophenyl)methyl]amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[methyl-[(2-nitrophenyl)methyl]amino]but-2-enedioate
PubChem CID11449676
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Namedimethyl (E)-2-[methyl-[(2-nitrophenyl)methyl]amino]but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)N(C)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O6/c1-15(12(14(18)22-3)8-13(17)21-2)9-10-6-4-5-7-11(10)16(19)20/h4-8H,9H2,1-3H3/b12-8+
InChIKeyWQGLCUMTBCCKHU-XYOKQWHBSA-N
XLogP1.26
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[(2-nitrophenyl)methyl]but-2-enamide
CID 112726699
N-methyl-2-nitro-N-[(2-nitrophenyl)methyl]benzamide
CID 46413108
dimethyl (E)-2-[2-(hydroxymethyl)-6-nitroanilino]but-2-enedioate
CID 168569922
3-amino-2-methoxy-N-methyl-N-[(2-nitrophenyl)methyl]propanamide
CID 106112051
N-methyl-N-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide
CID 112686813
methyl 2-[(2-nitrophenyl)methyl-propylamino]acetate
CID 61035687
methyl 2-(2-nitrophenyl)acetate
CID 520464
2-amino-N,3-dimethyl-N-[(2-nitrophenyl)methyl]pentanamide
CID 60945232
N-methyl-N-[(2-nitrophenyl)methyl]-3-(propan-2-ylamino)propanamide
CID 60945755
2-methoxy-N-(2-methoxyethyl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 78807389
tert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate
CID 140985884
2-[2-[methyl-[(2-nitrophenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 115586778

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[methyl-[(2-nitrophenyl)methyl]amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[methyl-[(2-nitrophenyl)methyl]amino]but-2-enedioate (CID 11449676) is dimethyl (E)-2-[methyl-[(2-nitrophenyl)methyl]amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[methyl-[(2-nitrophenyl)methyl]amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[methyl-[(2-nitrophenyl)methyl]amino]but-2-enedioate is COC(=O)/C=C(\C(=O)OC)N(C)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of dimethyl (E)-2-[methyl-[(2-nitrophenyl)methyl]amino]but-2-enedioate?
The InChIKey is WQGLCUMTBCCKHU-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H16N2O6/c1-15(12(14(18)22-3)8-13(17)21-2)9-10-6-4-5-7-11(10)16(19)20/h4-8H,9H2,1-3H3/b12-8+.
What are the key properties of dimethyl (E)-2-[methyl-[(2-nitrophenyl)methyl]amino]but-2-enedioate?
dimethyl (E)-2-[methyl-[(2-nitrophenyl)methyl]amino]but-2-enedioate has a molecular weight of 308.29 g/mol, XLogP of 1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[methyl-[(2-nitrophenyl)methyl]amino]but-2-enedioate is sourced from PubChem (CID 11449676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).