[1-[(4-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methanamine

C11H11ClN4O2 — CID 55048987

IUPAC[1-[(4-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methanamine
SMILESNCc1nccn1Cc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN4O2/c12-9-2-1-8(10(5-9)16(17)18)7-15-4-3-14-11(15)6-13/h1-5H,6-7,13H2
InChIKeyXOLWYFAODRGKQV-UHFFFAOYSA-N
MW266.69 g/mol
LogP1.95
Rot. Bonds4

About [1-[(4-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methanamine

[1-[(4-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methanamine (PubChem CID 55048987) has the molecular formula C11H11ClN4O2 and a molecular weight of 266.69 g/mol. Its IUPAC name is [1-[(4-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methanamine.

Molecular Properties

Compound Name[1-[(4-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methanamine
PubChem CID55048987
Molecular FormulaC11H11ClN4O2
Molecular Weight266.69 g/mol
Exact Mass266.06
IUPAC Name[1-[(4-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methanamine
SMILESNCc1nccn1Cc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN4O2/c12-9-2-1-8(10(5-9)16(17)18)7-15-4-3-14-11(15)6-13/h1-5H,6-7,13H2
InChIKeyXOLWYFAODRGKQV-UHFFFAOYSA-N
XLogP1.95
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.69
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[[1-[(5-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 79556012
[1-[(4-chloro-2-nitrophenyl)methyl]pyrrol-2-yl]methanol
CID 66398888
3-[(4-chloro-2-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 66340644
1-[(5-chloro-2-nitrophenyl)methyl]-2-propan-2-ylimidazole
CID 79580942
3-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]propan-1-amine
CID 106221611
5-bromo-1-[(4-chloro-2-nitrophenyl)methyl]indole
CID 116619539
N-[[1-[(4-chloro-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanamine
CID 66403172
[4-tert-butyl-5-(4-chloro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944100
N-methyl-1-[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methanamine
CID 55048706
5-chloro-N-[(1-ethylimidazol-2-yl)methyl]-2-nitroaniline
CID 55064819
[4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine
CID 62100063
[1-[(2-fluoro-4-nitrophenyl)methyl]imidazol-2-yl]methanol
CID 166178500

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methanamine?
The IUPAC name of [1-[(4-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methanamine (CID 55048987) is [1-[(4-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methanamine.
What is the SMILES notation for [1-[(4-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methanamine?
The canonical SMILES for [1-[(4-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methanamine is NCc1nccn1Cc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [1-[(4-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methanamine?
The InChIKey is XOLWYFAODRGKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2/c12-9-2-1-8(10(5-9)16(17)18)7-15-4-3-14-11(15)6-13/h1-5H,6-7,13H2.
What are the key properties of [1-[(4-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methanamine?
[1-[(4-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methanamine has a molecular weight of 266.69 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methanamine is sourced from PubChem (CID 55048987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).