N-(2-but-3-enoxyethyl)-3-methyl-5-nitroimidazol-4-amine

C10H16N4O3 — CID 113338968

IUPACN-(2-but-3-enoxyethyl)-3-methyl-5-nitroimidazol-4-amine
SMILESC=CCCOCCNc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C10H16N4O3/c1-3-4-6-17-7-5-11-9-10(14(15)16)12-8-13(9)2/h3,8,11H,1,4-7H2,2H3
InChIKeyIBJLUYOEYDWIPS-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.33
Rot. Bonds8

About N-(2-but-3-enoxyethyl)-3-methyl-5-nitroimidazol-4-amine

N-(2-but-3-enoxyethyl)-3-methyl-5-nitroimidazol-4-amine (PubChem CID 113338968) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is N-(2-but-3-enoxyethyl)-3-methyl-5-nitroimidazol-4-amine.

Molecular Properties

Compound NameN-(2-but-3-enoxyethyl)-3-methyl-5-nitroimidazol-4-amine
PubChem CID113338968
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC NameN-(2-but-3-enoxyethyl)-3-methyl-5-nitroimidazol-4-amine
SMILESC=CCCOCCNc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C10H16N4O3/c1-3-4-6-17-7-5-11-9-10(14(15)16)12-8-13(9)2/h3,8,11H,1,4-7H2,2H3
InChIKeyIBJLUYOEYDWIPS-UHFFFAOYSA-N
XLogP1.33
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-but-3-enoxyethyl)-3-methyl-5-nitroimidazol-4-amine?
The IUPAC name of N-(2-but-3-enoxyethyl)-3-methyl-5-nitroimidazol-4-amine (CID 113338968) is N-(2-but-3-enoxyethyl)-3-methyl-5-nitroimidazol-4-amine.
What is the SMILES notation for N-(2-but-3-enoxyethyl)-3-methyl-5-nitroimidazol-4-amine?
The canonical SMILES for N-(2-but-3-enoxyethyl)-3-methyl-5-nitroimidazol-4-amine is C=CCCOCCNc1c([N+](=O)[O-])ncn1C.
What is the InChIKey of N-(2-but-3-enoxyethyl)-3-methyl-5-nitroimidazol-4-amine?
The InChIKey is IBJLUYOEYDWIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-3-4-6-17-7-5-11-9-10(14(15)16)12-8-13(9)2/h3,8,11H,1,4-7H2,2H3.
What are the key properties of N-(2-but-3-enoxyethyl)-3-methyl-5-nitroimidazol-4-amine?
N-(2-but-3-enoxyethyl)-3-methyl-5-nitroimidazol-4-amine has a molecular weight of 240.26 g/mol, XLogP of 1.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-but-3-enoxyethyl)-3-methyl-5-nitroimidazol-4-amine is sourced from PubChem (CID 113338968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).