N-ethyl-3-[(4-nitroimidazol-1-yl)methyl]pyridin-2-amine

C11H13N5O2 — CID 62464196

IUPACN-ethyl-3-[(4-nitroimidazol-1-yl)methyl]pyridin-2-amine
SMILESCCNc1ncccc1Cn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C11H13N5O2/c1-2-12-11-9(4-3-5-13-11)6-15-7-10(14-8-15)16(17)18/h3-5,7-8H,2,6H2,1H3,(H,12,13)
InChIKeyJBJIUHDQEHSUMV-UHFFFAOYSA-N
MW247.26 g/mol
LogP1.67
Rot. Bonds5

About N-ethyl-3-[(4-nitroimidazol-1-yl)methyl]pyridin-2-amine

N-ethyl-3-[(4-nitroimidazol-1-yl)methyl]pyridin-2-amine (PubChem CID 62464196) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is N-ethyl-3-[(4-nitroimidazol-1-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound NameN-ethyl-3-[(4-nitroimidazol-1-yl)methyl]pyridin-2-amine
PubChem CID62464196
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC NameN-ethyl-3-[(4-nitroimidazol-1-yl)methyl]pyridin-2-amine
SMILESCCNc1ncccc1Cn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C11H13N5O2/c1-2-12-11-9(4-3-5-13-11)6-15-7-10(14-8-15)16(17)18/h3-5,7-8H,2,6H2,1H3,(H,12,13)
InChIKeyJBJIUHDQEHSUMV-UHFFFAOYSA-N
XLogP1.67
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 51.67
H-Bond Donors ≤ 51
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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Related Compounds

2-chloro-3-[(4-nitroimidazol-1-yl)methyl]pyridine
CID 62470959
N-methyl-2-nitro-6-[(4-nitroimidazol-1-yl)methyl]aniline
CID 107351765
N-ethyl-3-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine
CID 62467315
N-methyl-4-nitro-2-[(4-nitroimidazol-1-yl)methyl]aniline
CID 62208516
2-[[2-(ethylamino)-3-pyridinyl]methyl]pyridazin-3-one
CID 55126780
(E)-N,N-dimethyl-3-[2-[(4-nitroimidazol-1-yl)methyl]phenyl]prop-2-enamide
CID 20711333
[2-(ethylamino)-3-pyridinyl]methanol
CID 62464975
N-ethyl-3-(4-nitroimidazol-1-yl)propan-1-amine
CID 61387463
N-ethyl-3-[(2-methyl-5-nitrophenoxy)methyl]pyridin-2-amine
CID 62466385
1-ethyl-4-[[2-(ethylamino)-3-pyridinyl]methyl]piperazine-2,3-dione
CID 62464538
3-[[2-(ethylamino)-3-pyridinyl]methyl]imidazolidine-2,4-dione
CID 62465248
3-(diethylaminomethyl)-N-ethylpyridin-2-amine
CID 62471645

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[(4-nitroimidazol-1-yl)methyl]pyridin-2-amine?
The IUPAC name of N-ethyl-3-[(4-nitroimidazol-1-yl)methyl]pyridin-2-amine (CID 62464196) is N-ethyl-3-[(4-nitroimidazol-1-yl)methyl]pyridin-2-amine.
What is the SMILES notation for N-ethyl-3-[(4-nitroimidazol-1-yl)methyl]pyridin-2-amine?
The canonical SMILES for N-ethyl-3-[(4-nitroimidazol-1-yl)methyl]pyridin-2-amine is CCNc1ncccc1Cn1cnc([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-3-[(4-nitroimidazol-1-yl)methyl]pyridin-2-amine?
The InChIKey is JBJIUHDQEHSUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-2-12-11-9(4-3-5-13-11)6-15-7-10(14-8-15)16(17)18/h3-5,7-8H,2,6H2,1H3,(H,12,13).
What are the key properties of N-ethyl-3-[(4-nitroimidazol-1-yl)methyl]pyridin-2-amine?
N-ethyl-3-[(4-nitroimidazol-1-yl)methyl]pyridin-2-amine has a molecular weight of 247.26 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[(4-nitroimidazol-1-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 62464196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).