[5-chloro-2-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phenyl]methanamine

C12H13ClN4O3 — CID 170555987

IUPAC[5-chloro-2-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phenyl]methanamine
SMILESCn1c([N+](=O)[O-])cnc1COc1ccc(Cl)cc1CN
InChIInChI=1S/C12H13ClN4O3/c1-16-11(15-6-12(16)17(18)19)7-20-10-3-2-9(13)4-8(10)5-14/h2-4,6H,5,7,14H2,1H3
InChIKeyZQPWCGPJSUURHB-UHFFFAOYSA-N
MW296.71 g/mol
LogP2.02
Rot. Bonds5

About [5-chloro-2-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phenyl]methanamine

[5-chloro-2-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phenyl]methanamine (PubChem CID 170555987) has the molecular formula C12H13ClN4O3 and a molecular weight of 296.71 g/mol. Its IUPAC name is [5-chloro-2-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phenyl]methanamine.

Molecular Properties

Compound Name[5-chloro-2-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phenyl]methanamine
PubChem CID170555987
Molecular FormulaC12H13ClN4O3
Molecular Weight296.71 g/mol
Exact Mass296.07
IUPAC Name[5-chloro-2-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phenyl]methanamine
SMILESCn1c([N+](=O)[O-])cnc1COc1ccc(Cl)cc1CN
InChIInChI=1S/C12H13ClN4O3/c1-16-11(15-6-12(16)17(18)19)7-20-10-3-2-9(13)4-8(10)5-14/h2-4,6H,5,7,14H2,1H3
InChIKeyZQPWCGPJSUURHB-UHFFFAOYSA-N
XLogP2.02
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 52.02
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

[5-chloro-2-[(1-methylimidazol-2-yl)methoxy]phenyl]methanamine
CID 60880022
[2-[(5-chloro-2-fluorophenyl)methoxy]-5-nitrophenyl]methanamine
CID 103046384
5-chloro-2-[(1-ethyl-5-nitroimidazol-2-yl)methoxy]benzonitrile
CID 21429154
1-[5-chloro-2-[(5-chloro-1-methylimidazol-2-yl)methoxy]phenyl]-N-methylmethanamine
CID 60881259
2-(iodomethyl)-1-methyl-5-nitroimidazole
CID 54503644
[5-chloro-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]methanamine
CID 107041085
N-[[5-chloro-2-[(5-chloro-1-methylimidazol-2-yl)methoxy]phenyl]methyl]ethanamine
CID 60881637
3-[(1-methyl-5-nitroimidazol-2-yl)methoxy]benzonitrile
CID 21429078
[4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3-nitrophenyl]methanol
CID 43326941
2-[[2-(aminomethyl)-4-chlorophenoxy]methyl]benzonitrile
CID 60880021
4-[(2,4-dichlorophenoxy)methyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole
CID 127053412
[5-chloro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]phenyl]methanamine
CID 64800984

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phenyl]methanamine?
The IUPAC name of [5-chloro-2-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phenyl]methanamine (CID 170555987) is [5-chloro-2-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phenyl]methanamine.
What is the SMILES notation for [5-chloro-2-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phenyl]methanamine?
The canonical SMILES for [5-chloro-2-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phenyl]methanamine is Cn1c([N+](=O)[O-])cnc1COc1ccc(Cl)cc1CN.
What is the InChIKey of [5-chloro-2-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phenyl]methanamine?
The InChIKey is ZQPWCGPJSUURHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O3/c1-16-11(15-6-12(16)17(18)19)7-20-10-3-2-9(13)4-8(10)5-14/h2-4,6H,5,7,14H2,1H3.
What are the key properties of [5-chloro-2-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phenyl]methanamine?
[5-chloro-2-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phenyl]methanamine has a molecular weight of 296.71 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phenyl]methanamine is sourced from PubChem (CID 170555987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).