N-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-nitroaniline

C11H11ClN4O2 — CID 78840623

IUPACN-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-nitroaniline
SMILESCn1c(Cl)cnc1CNc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11ClN4O2/c1-15-10(12)6-14-11(15)7-13-8-3-2-4-9(5-8)16(17)18/h2-6,13H,7H2,1H3
InChIKeyHSBWDFMJBPIVAV-UHFFFAOYSA-N
MW266.69 g/mol
LogP2.59
Rot. Bonds4

About N-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-nitroaniline

N-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-nitroaniline (PubChem CID 78840623) has the molecular formula C11H11ClN4O2 and a molecular weight of 266.69 g/mol. Its IUPAC name is N-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-nitroaniline.

Molecular Properties

Compound NameN-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-nitroaniline
PubChem CID78840623
Molecular FormulaC11H11ClN4O2
Molecular Weight266.69 g/mol
Exact Mass266.06
IUPAC NameN-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-nitroaniline
SMILESCn1c(Cl)cnc1CNc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11ClN4O2/c1-15-10(12)6-14-11(15)7-13-8-3-2-4-9(5-8)16(17)18/h2-6,13H,7H2,1H3
InChIKeyHSBWDFMJBPIVAV-UHFFFAOYSA-N
XLogP2.59
TPSA72.99 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 ≤ 52.59
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-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-fluoro-3-nitroaniline
CID 78840585
3-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 43717912
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-ethyl-4-methylaniline
CID 113355959
3-nitro-N-(pyridin-2-ylmethyl)aniline
CID 43461683
3-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 9274128
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-nitroaniline
CID 54883766
4-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzamide
CID 43088035
N-[(2-methyl-3-nitrophenyl)methyl]-3-nitroaniline
CID 103696951
N-[(4-tert-butylphenyl)methyl]-3-nitroaniline
CID 43425281
N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitroaniline
CID 65245480
N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitroaniline
CID 60720600
N-[(2,6-dichlorophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine
CID 3432279

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-nitroaniline?
The IUPAC name of N-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-nitroaniline (CID 78840623) is N-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-nitroaniline.
What is the SMILES notation for N-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-nitroaniline?
The canonical SMILES for N-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-nitroaniline is Cn1c(Cl)cnc1CNc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-nitroaniline?
The InChIKey is HSBWDFMJBPIVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2/c1-15-10(12)6-14-11(15)7-13-8-3-2-4-9(5-8)16(17)18/h2-6,13H,7H2,1H3.
What are the key properties of N-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-nitroaniline?
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-nitroaniline has a molecular weight of 266.69 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-nitroaniline is sourced from PubChem (CID 78840623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).