N'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine

C12H15N5O2 — CID 63120938

IUPACN'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine
SMILESCn1cnc([N+](=O)[O-])c1NCC(N)c1ccccc1
InChIInChI=1S/C12H15N5O2/c1-16-8-15-12(17(18)19)11(16)14-7-10(13)9-5-3-2-4-6-9/h2-6,8,10,14H,7,13H2,1H3
InChIKeyJJBVVRGSMWBVOE-UHFFFAOYSA-N
MW261.29 g/mol
LogP1.44
Rot. Bonds5

About N'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine

N'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine (PubChem CID 63120938) has the molecular formula C12H15N5O2 and a molecular weight of 261.29 g/mol. Its IUPAC name is N'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine
PubChem CID63120938
Molecular FormulaC12H15N5O2
Molecular Weight261.29 g/mol
Exact Mass261.12
IUPAC NameN'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine
SMILESCn1cnc([N+](=O)[O-])c1NCC(N)c1ccccc1
InChIInChI=1S/C12H15N5O2/c1-16-8-15-12(17(18)19)11(16)14-7-10(13)9-5-3-2-4-6-9/h2-6,8,10,14H,7,13H2,1H3
InChIKeyJJBVVRGSMWBVOE-UHFFFAOYSA-N
XLogP1.44
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine?
The IUPAC name of N'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine (CID 63120938) is N'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine.
What is the SMILES notation for N'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine?
The canonical SMILES for N'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine is Cn1cnc([N+](=O)[O-])c1NCC(N)c1ccccc1.
What is the InChIKey of N'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine?
The InChIKey is JJBVVRGSMWBVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-16-8-15-12(17(18)19)11(16)14-7-10(13)9-5-3-2-4-6-9/h2-6,8,10,14H,7,13H2,1H3.
What are the key properties of N'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine?
N'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine has a molecular weight of 261.29 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine is sourced from PubChem (CID 63120938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).