methyl 2-[[2-cyano-1-(3-nitrophenyl)prop-2-enyl]amino]acetate

C13H13N3O4 — CID 102283281

IUPACmethyl 2-[[2-cyano-1-(3-nitrophenyl)prop-2-enyl]amino]acetate
SMILESC=C(C#N)C(NCC(=O)OC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O4/c1-9(7-14)13(15-8-12(17)20-2)10-4-3-5-11(6-10)16(18)19/h3-6,13,15H,1,8H2,2H3
InChIKeyIDOZEGAHXXNIKG-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.48
Rot. Bonds6

About methyl 2-[[2-cyano-1-(3-nitrophenyl)prop-2-enyl]amino]acetate

methyl 2-[[2-cyano-1-(3-nitrophenyl)prop-2-enyl]amino]acetate (PubChem CID 102283281) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is methyl 2-[[2-cyano-1-(3-nitrophenyl)prop-2-enyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-cyano-1-(3-nitrophenyl)prop-2-enyl]amino]acetate
PubChem CID102283281
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Namemethyl 2-[[2-cyano-1-(3-nitrophenyl)prop-2-enyl]amino]acetate
SMILESC=C(C#N)C(NCC(=O)OC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O4/c1-9(7-14)13(15-8-12(17)20-2)10-4-3-5-11(6-10)16(18)19/h3-6,13,15H,1,8H2,2H3
InChIKeyIDOZEGAHXXNIKG-UHFFFAOYSA-N
XLogP1.48
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

methyl 2-(methylamino)-2-(3-nitrophenyl)acetate
CID 54068109
methyl 4-hydroxy-4-(3-nitrophenyl)butanoate
CID 54942556
methyl (3R)-3-(3-nitrophenyl)pentanoate
CID 10776246
methyl 3-(3-nitrophenyl)-4-oxobutanoate
CID 102330966
(1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol
CID 101169098
methyl 3-[(3-methoxy-3-oxopropyl)sulfanyl-(3-nitrophenyl)methyl]sulfanylpropanoate
CID 10474494
methyl 2-(3-nitrophenyl)pent-4-ynoate
CID 10059859
2-(2-methylpropylamino)-2-(3-nitrophenyl)acetic acid
CID 84747295
methyl 2-(3-nitrophenyl)but-3-enoate
CID 141412329
2-(3-nitrophenyl)-2-(propan-2-ylamino)acetic acid
CID 84747297
3-methyl-2-(3-nitrophenyl)pentanenitrile
CID 103193900
3-[1-(3-nitrophenyl)ethylamino]propanenitrile
CID 43183235

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-cyano-1-(3-nitrophenyl)prop-2-enyl]amino]acetate?
The IUPAC name of methyl 2-[[2-cyano-1-(3-nitrophenyl)prop-2-enyl]amino]acetate (CID 102283281) is methyl 2-[[2-cyano-1-(3-nitrophenyl)prop-2-enyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-cyano-1-(3-nitrophenyl)prop-2-enyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-cyano-1-(3-nitrophenyl)prop-2-enyl]amino]acetate is C=C(C#N)C(NCC(=O)OC)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[[2-cyano-1-(3-nitrophenyl)prop-2-enyl]amino]acetate?
The InChIKey is IDOZEGAHXXNIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-9(7-14)13(15-8-12(17)20-2)10-4-3-5-11(6-10)16(18)19/h3-6,13,15H,1,8H2,2H3.
What are the key properties of methyl 2-[[2-cyano-1-(3-nitrophenyl)prop-2-enyl]amino]acetate?
methyl 2-[[2-cyano-1-(3-nitrophenyl)prop-2-enyl]amino]acetate has a molecular weight of 275.26 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-cyano-1-(3-nitrophenyl)prop-2-enyl]amino]acetate is sourced from PubChem (CID 102283281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).