methyl 2-(aminomethyl)-4,5-dihydro-1H-imidazole-5-carboxylate

C6H11N3O2 — CID 105430638

IUPACmethyl 2-(aminomethyl)-4,5-dihydro-1H-imidazole-5-carboxylate
SMILESCOC(=O)C1CN=C(CN)N1
InChIInChI=1S/C6H11N3O2/c1-11-6(10)4-3-8-5(2-7)9-4/h4H,2-3,7H2,1H3,(H,8,9)
InChIKeyDPBPDDCMHXWZGY-UHFFFAOYSA-N
MW157.17 g/mol
LogP-1.51
Rot. Bonds2

About methyl 2-(aminomethyl)-4,5-dihydro-1H-imidazole-5-carboxylate

methyl 2-(aminomethyl)-4,5-dihydro-1H-imidazole-5-carboxylate (PubChem CID 105430638) has the molecular formula C6H11N3O2 and a molecular weight of 157.17 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-4,5-dihydro-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-4,5-dihydro-1H-imidazole-5-carboxylate
PubChem CID105430638
Molecular FormulaC6H11N3O2
Molecular Weight157.17 g/mol
Exact Mass157.09
IUPAC Namemethyl 2-(aminomethyl)-4,5-dihydro-1H-imidazole-5-carboxylate
SMILESCOC(=O)C1CN=C(CN)N1
InChIInChI=1S/C6H11N3O2/c1-11-6(10)4-3-8-5(2-7)9-4/h4H,2-3,7H2,1H3,(H,8,9)
InChIKeyDPBPDDCMHXWZGY-UHFFFAOYSA-N
XLogP-1.51
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-1.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-Methyl-4,5-dihydro-1H-imidazole-5-carboxylic acid
CID 15020018
Threo-2,5-dimethyl-4-carboethoxy-az-oxazoline
CID 129811815
methyl 2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-4-carboxylate
CID 71756649
methyl (5S)-2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-5-carboxylate
CID 96839548
methyl (5R)-2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-5-carboxylate
CID 96839551
methyl 2-methanethioyl-4,5-dihydro-1H-imidazole-5-carboxylate
CID 17918138
(5R)-2-methyl-4,5-dihydro-1H-imidazole-5-carboxylic acid
CID 45107422
methyl 4,5-dihydro-1H-imidazole-5-carboxylate
CID 45116474
Methyl 5-methyl-1,4-dihydroimidazole-5-carboxylate
CID 53427560
ethyl 2-methanethioyl-4,5-dihydro-1H-imidazole-5-carboxylate
CID 57161598
dimethyl 2-methyl-4,5-dihydro-1H-imidazole-4,5-dicarboxylate
CID 58801108
2-(aminomethyl)-4,5-dihydro-1H-imidazole-5-carboxylic acid
CID 59104970

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-4,5-dihydro-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 2-(aminomethyl)-4,5-dihydro-1H-imidazole-5-carboxylate (CID 105430638) is methyl 2-(aminomethyl)-4,5-dihydro-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(aminomethyl)-4,5-dihydro-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 2-(aminomethyl)-4,5-dihydro-1H-imidazole-5-carboxylate is COC(=O)C1CN=C(CN)N1.
What is the InChIKey of methyl 2-(aminomethyl)-4,5-dihydro-1H-imidazole-5-carboxylate?
The InChIKey is DPBPDDCMHXWZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2/c1-11-6(10)4-3-8-5(2-7)9-4/h4H,2-3,7H2,1H3,(H,8,9).
What are the key properties of methyl 2-(aminomethyl)-4,5-dihydro-1H-imidazole-5-carboxylate?
methyl 2-(aminomethyl)-4,5-dihydro-1H-imidazole-5-carboxylate has a molecular weight of 157.17 g/mol, XLogP of -1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-4,5-dihydro-1H-imidazole-5-carboxylate is sourced from PubChem (CID 105430638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).