N-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-methyl-6-nitro-1H-benzimidazol-2-amine

C13H13ClN6O2 — CID 166234682

IUPACN-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-methyl-6-nitro-1H-benzimidazol-2-amine
SMILESCN(Cc1ncc(Cl)n1C)c1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C13H13ClN6O2/c1-18(7-12-15-6-11(14)19(12)2)13-16-9-4-3-8(20(21)22)5-10(9)17-13/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyAHUSGRJBJJZHAK-UHFFFAOYSA-N
MW320.74 g/mol
LogP2.49
Rot. Bonds4

About N-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-methyl-6-nitro-1H-benzimidazol-2-amine

N-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-methyl-6-nitro-1H-benzimidazol-2-amine (PubChem CID 166234682) has the molecular formula C13H13ClN6O2 and a molecular weight of 320.74 g/mol. Its IUPAC name is N-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-methyl-6-nitro-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-methyl-6-nitro-1H-benzimidazol-2-amine
PubChem CID166234682
Molecular FormulaC13H13ClN6O2
Molecular Weight320.74 g/mol
Exact Mass320.08
IUPAC NameN-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-methyl-6-nitro-1H-benzimidazol-2-amine
SMILESCN(Cc1ncc(Cl)n1C)c1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C13H13ClN6O2/c1-18(7-12-15-6-11(14)19(12)2)13-16-9-4-3-8(20(21)22)5-10(9)17-13/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyAHUSGRJBJJZHAK-UHFFFAOYSA-N
XLogP2.49
TPSA92.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.74
LogP ≤ 52.49
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-6-nitro-1H-benzimidazole;ethane
CID 144800712
N-methyl-6-nitro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-benzimidazol-2-amine
CID 97164612
1-cyclopropyl-N-methyl-N-(6-nitro-1H-benzimidazol-2-yl)ethane-1,2-diamine
CID 116653414
N-methyl-6-nitro-N-[[(3S)-piperidin-3-yl]methyl]-1H-benzimidazol-2-amine
CID 97164472
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-nitroaniline
CID 78840623
N-(3-chloropropyl)-N-cyclobutyl-6-nitro-1H-benzimidazol-2-amine
CID 102871397
2-[(4-methylpiperazin-1-yl)methyl]-6-nitro-1H-benzimidazole
CID 4915687
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-6-nitro-1H-benzimidazol-2-amine
CID 107489987
tert-butyl 2-[[methyl-(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71647542
2-(iodomethyl)-6-nitro-1H-benzimidazole
CID 119085279
(6-nitro-1H-benzimidazol-2-yl)methanamine
CID 30159791

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-methyl-6-nitro-1H-benzimidazol-2-amine?
The IUPAC name of N-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-methyl-6-nitro-1H-benzimidazol-2-amine (CID 166234682) is N-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-methyl-6-nitro-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-methyl-6-nitro-1H-benzimidazol-2-amine?
The canonical SMILES for N-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-methyl-6-nitro-1H-benzimidazol-2-amine is CN(Cc1ncc(Cl)n1C)c1nc2ccc([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of N-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-methyl-6-nitro-1H-benzimidazol-2-amine?
The InChIKey is AHUSGRJBJJZHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN6O2/c1-18(7-12-15-6-11(14)19(12)2)13-16-9-4-3-8(20(21)22)5-10(9)17-13/h3-6H,7H2,1-2H3,(H,16,17).
What are the key properties of N-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-methyl-6-nitro-1H-benzimidazol-2-amine?
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-methyl-6-nitro-1H-benzimidazol-2-amine has a molecular weight of 320.74 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-methyl-6-nitro-1H-benzimidazol-2-amine is sourced from PubChem (CID 166234682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).