methyl 5-amino-1-[(2-methyl-3-nitrophenyl)methyl]imidazole-4-carboxylate

C13H14N4O4 — CID 103546328

IUPACmethyl 5-amino-1-[(2-methyl-3-nitrophenyl)methyl]imidazole-4-carboxylate
SMILESCOC(=O)c1ncn(Cc2cccc([N+](=O)[O-])c2C)c1N
InChIInChI=1S/C13H14N4O4/c1-8-9(4-3-5-10(8)17(19)20)6-16-7-15-11(12(16)14)13(18)21-2/h3-5,7H,6,14H2,1-2H3
InChIKeyTVUUTWZICSQXET-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.52
Rot. Bonds4

About methyl 5-amino-1-[(2-methyl-3-nitrophenyl)methyl]imidazole-4-carboxylate

methyl 5-amino-1-[(2-methyl-3-nitrophenyl)methyl]imidazole-4-carboxylate (PubChem CID 103546328) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is methyl 5-amino-1-[(2-methyl-3-nitrophenyl)methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-[(2-methyl-3-nitrophenyl)methyl]imidazole-4-carboxylate
PubChem CID103546328
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Namemethyl 5-amino-1-[(2-methyl-3-nitrophenyl)methyl]imidazole-4-carboxylate
SMILESCOC(=O)c1ncn(Cc2cccc([N+](=O)[O-])c2C)c1N
InChIInChI=1S/C13H14N4O4/c1-8-9(4-3-5-10(8)17(19)20)6-16-7-15-11(12(16)14)13(18)21-2/h3-5,7H,6,14H2,1-2H3
InChIKeyTVUUTWZICSQXET-UHFFFAOYSA-N
XLogP1.52
TPSA113.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.52
H-Bond Donors ≤ 51
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 5-amino-1-(2-methyl-3-nitrophenyl)imidazole-4-carboxylate
CID 107810117
6-chloro-3-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-one
CID 114582430
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097
methyl 2-methyl-3-[(2-methyl-3-nitrophenyl)methylamino]butanoate
CID 103114865
[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine
CID 66410135
4-(chloromethyl)-1-[(2-methyl-3-nitrophenyl)methyl]imidazole
CID 106720717
N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103113652
4-amino-N-[(2-methyl-3-nitrophenyl)methyl]-1,2,5-oxadiazole-3-carboxamide
CID 103109439
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-amine
CID 79542688
methyl 5-amino-1-(2-ethoxy-2-oxoethyl)imidazole-4-carboxylate
CID 103544849
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-[(2-methyl-3-nitrophenyl)methyl]imidazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-[(2-methyl-3-nitrophenyl)methyl]imidazole-4-carboxylate (CID 103546328) is methyl 5-amino-1-[(2-methyl-3-nitrophenyl)methyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-[(2-methyl-3-nitrophenyl)methyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-[(2-methyl-3-nitrophenyl)methyl]imidazole-4-carboxylate is COC(=O)c1ncn(Cc2cccc([N+](=O)[O-])c2C)c1N.
What is the InChIKey of methyl 5-amino-1-[(2-methyl-3-nitrophenyl)methyl]imidazole-4-carboxylate?
The InChIKey is TVUUTWZICSQXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-8-9(4-3-5-10(8)17(19)20)6-16-7-15-11(12(16)14)13(18)21-2/h3-5,7H,6,14H2,1-2H3.
What are the key properties of methyl 5-amino-1-[(2-methyl-3-nitrophenyl)methyl]imidazole-4-carboxylate?
methyl 5-amino-1-[(2-methyl-3-nitrophenyl)methyl]imidazole-4-carboxylate has a molecular weight of 290.28 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-[(2-methyl-3-nitrophenyl)methyl]imidazole-4-carboxylate is sourced from PubChem (CID 103546328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).