N-(2-methoxyethyl)-6-nitro-1H-benzimidazol-2-amine

C10H12N4O3 — CID 78911169

IUPACN-(2-methoxyethyl)-6-nitro-1H-benzimidazol-2-amine
SMILESCOCCNc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C10H12N4O3/c1-17-5-4-11-10-12-8-3-2-7(14(15)16)6-9(8)13-10/h2-3,6H,4-5H2,1H3,(H2,11,12,13)
InChIKeyAYCISBVZVYGKHN-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.53
Rot. Bonds5

About N-(2-methoxyethyl)-6-nitro-1H-benzimidazol-2-amine

N-(2-methoxyethyl)-6-nitro-1H-benzimidazol-2-amine (PubChem CID 78911169) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is N-(2-methoxyethyl)-6-nitro-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-6-nitro-1H-benzimidazol-2-amine
PubChem CID78911169
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC NameN-(2-methoxyethyl)-6-nitro-1H-benzimidazol-2-amine
SMILESCOCCNc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C10H12N4O3/c1-17-5-4-11-10-12-8-3-2-7(14(15)16)6-9(8)13-10/h2-3,6H,4-5H2,1H3,(H2,11,12,13)
InChIKeyAYCISBVZVYGKHN-UHFFFAOYSA-N
XLogP1.53
TPSA93.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-nitro-N-(2,3,3-trimethylbutyl)-1H-benzimidazol-2-amine
CID 83144546
N-(2-methoxyethyl)-1H-benzimidazol-2-amine
CID 16653132
N-(3-cyclopentylpropyl)-6-nitro-1H-benzimidazol-2-amine
CID 106012835
N-[2-(furan-2-yl)ethyl]-6-nitro-1H-benzimidazol-2-amine
CID 78911147
2-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol
CID 107094506
4-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol
CID 107094499
6-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1H-benzimidazol-2-amine
CID 104973003
N-(4-tert-butylphenyl)-6-nitro-1H-benzimidazol-2-amine
CID 70691011
6-nitro-N-[2-(oxan-2-yl)ethyl]-1H-benzimidazol-2-amine
CID 107094551
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805
3-methyl-3-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-1-ol
CID 106171761
6-nitro-N-(thiolan-2-ylmethyl)-1H-benzimidazol-2-amine
CID 80586477

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-6-nitro-1H-benzimidazol-2-amine?
The IUPAC name of N-(2-methoxyethyl)-6-nitro-1H-benzimidazol-2-amine (CID 78911169) is N-(2-methoxyethyl)-6-nitro-1H-benzimidazol-2-amine.
What is the SMILES notation for N-(2-methoxyethyl)-6-nitro-1H-benzimidazol-2-amine?
The canonical SMILES for N-(2-methoxyethyl)-6-nitro-1H-benzimidazol-2-amine is COCCNc1nc2ccc([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of N-(2-methoxyethyl)-6-nitro-1H-benzimidazol-2-amine?
The InChIKey is AYCISBVZVYGKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3/c1-17-5-4-11-10-12-8-3-2-7(14(15)16)6-9(8)13-10/h2-3,6H,4-5H2,1H3,(H2,11,12,13).
What are the key properties of N-(2-methoxyethyl)-6-nitro-1H-benzimidazol-2-amine?
N-(2-methoxyethyl)-6-nitro-1H-benzimidazol-2-amine has a molecular weight of 236.23 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-6-nitro-1H-benzimidazol-2-amine is sourced from PubChem (CID 78911169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).