N-[2-(cyclopropylmethoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine

C10H16N4O3 — CID 113233506

IUPACN-[2-(cyclopropylmethoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine
SMILESCn1cnc([N+](=O)[O-])c1NCCOCC1CC1
InChIInChI=1S/C10H16N4O3/c1-13-7-12-10(14(15)16)9(13)11-4-5-17-6-8-2-3-8/h7-8,11H,2-6H2,1H3
InChIKeyAGHZLTCXTZIAPQ-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.17
Rot. Bonds7

About N-[2-(cyclopropylmethoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine

N-[2-(cyclopropylmethoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine (PubChem CID 113233506) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is N-[2-(cyclopropylmethoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine.

Molecular Properties

Compound NameN-[2-(cyclopropylmethoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine
PubChem CID113233506
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC NameN-[2-(cyclopropylmethoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine
SMILESCn1cnc([N+](=O)[O-])c1NCCOCC1CC1
InChIInChI=1S/C10H16N4O3/c1-13-7-12-10(14(15)16)9(13)11-4-5-17-6-8-2-3-8/h7-8,11H,2-6H2,1H3
InChIKeyAGHZLTCXTZIAPQ-UHFFFAOYSA-N
XLogP1.17
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(cyclopropylmethoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine?
The IUPAC name of N-[2-(cyclopropylmethoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine (CID 113233506) is N-[2-(cyclopropylmethoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine.
What is the SMILES notation for N-[2-(cyclopropylmethoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine?
The canonical SMILES for N-[2-(cyclopropylmethoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine is Cn1cnc([N+](=O)[O-])c1NCCOCC1CC1.
What is the InChIKey of N-[2-(cyclopropylmethoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine?
The InChIKey is AGHZLTCXTZIAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-13-7-12-10(14(15)16)9(13)11-4-5-17-6-8-2-3-8/h7-8,11H,2-6H2,1H3.
What are the key properties of N-[2-(cyclopropylmethoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine?
N-[2-(cyclopropylmethoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine has a molecular weight of 240.26 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylmethoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine is sourced from PubChem (CID 113233506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).