methyl 2-acetamido-3-(4-amino-3-methyl-5-nitrophenyl)prop-2-enoate

C13H15N3O5 — CID 170994031

IUPACmethyl 2-acetamido-3-(4-amino-3-methyl-5-nitrophenyl)prop-2-enoate
SMILESCOC(=O)C(=Cc1cc(C)c(N)c([N+](=O)[O-])c1)NC(C)=O
InChIInChI=1S/C13H15N3O5/c1-7-4-9(6-11(12(7)14)16(19)20)5-10(13(18)21-3)15-8(2)17/h4-6H,14H2,1-3H3,(H,15,17)
InChIKeyWSTXHUDQVZCFNE-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.14
Rot. Bonds4

About methyl 2-acetamido-3-(4-amino-3-methyl-5-nitrophenyl)prop-2-enoate

methyl 2-acetamido-3-(4-amino-3-methyl-5-nitrophenyl)prop-2-enoate (PubChem CID 170994031) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is methyl 2-acetamido-3-(4-amino-3-methyl-5-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(4-amino-3-methyl-5-nitrophenyl)prop-2-enoate
PubChem CID170994031
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Namemethyl 2-acetamido-3-(4-amino-3-methyl-5-nitrophenyl)prop-2-enoate
SMILESCOC(=O)C(=Cc1cc(C)c(N)c([N+](=O)[O-])c1)NC(C)=O
InChIInChI=1S/C13H15N3O5/c1-7-4-9(6-11(12(7)14)16(19)20)5-10(13(18)21-3)15-8(2)17/h4-6H,14H2,1-3H3,(H,15,17)
InChIKeyWSTXHUDQVZCFNE-UHFFFAOYSA-N
XLogP1.14
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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

[(E)-3-methoxy-1-(3-methyl-4,5-dinitrophenyl)-3-oxoprop-1-en-2-yl]carbamic acid
CID 87544882
methyl (Z)-2-acetamido-3-(4-nitrophenyl)prop-2-enoate
CID 10912370
methyl (Z)-2-acetamido-3-(6-amino-5-methyl-3-pyridinyl)prop-2-enoate
CID 67301814
ethyl 2-acetamido-3-(4-nitrophenyl)prop-2-enoate
CID 2908560
(E)-2-acetamido-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 6932994
2-acetamido-3-(4-amino-2-methyl-5-nitrophenyl)prop-2-enoic acid
CID 68612054
ethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-nitro-1H-indole-2-carboxylate
CID 10090850
methyl (Z)-3-(3-methoxy-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 86758837
methyl 3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 68703532
4-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-1,2-dimethylbenzene
CID 11000537
methyl (Z)-2-acetamido-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13180766
(E)-3-(4-methoxy-3-nitrophenyl)prop-2-enehydrazide
CID 91684043

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(4-amino-3-methyl-5-nitrophenyl)prop-2-enoate?
The IUPAC name of methyl 2-acetamido-3-(4-amino-3-methyl-5-nitrophenyl)prop-2-enoate (CID 170994031) is methyl 2-acetamido-3-(4-amino-3-methyl-5-nitrophenyl)prop-2-enoate.
What is the SMILES notation for methyl 2-acetamido-3-(4-amino-3-methyl-5-nitrophenyl)prop-2-enoate?
The canonical SMILES for methyl 2-acetamido-3-(4-amino-3-methyl-5-nitrophenyl)prop-2-enoate is COC(=O)C(=Cc1cc(C)c(N)c([N+](=O)[O-])c1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(4-amino-3-methyl-5-nitrophenyl)prop-2-enoate?
The InChIKey is WSTXHUDQVZCFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-7-4-9(6-11(12(7)14)16(19)20)5-10(13(18)21-3)15-8(2)17/h4-6H,14H2,1-3H3,(H,15,17).
What are the key properties of methyl 2-acetamido-3-(4-amino-3-methyl-5-nitrophenyl)prop-2-enoate?
methyl 2-acetamido-3-(4-amino-3-methyl-5-nitrophenyl)prop-2-enoate has a molecular weight of 293.28 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(4-amino-3-methyl-5-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 170994031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).