2-[[4-(1H-imidazol-2-yl)phenyl]methylamino]-5-nitrobenzonitrile

C17H13N5O2 — CID 167809942

IUPAC2-[[4-(1H-imidazol-2-yl)phenyl]methylamino]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCc1ccc(-c2ncc[nH]2)cc1
InChIInChI=1S/C17H13N5O2/c18-10-14-9-15(22(23)24)5-6-16(14)21-11-12-1-3-13(4-2-12)17-19-7-8-20-17/h1-9,21H,11H2,(H,19,20)
InChIKeyGBHVHPCPFCMRAM-UHFFFAOYSA-N
MW319.32 g/mol
LogP3.47
Rot. Bonds5

About 2-[[4-(1H-imidazol-2-yl)phenyl]methylamino]-5-nitrobenzonitrile

2-[[4-(1H-imidazol-2-yl)phenyl]methylamino]-5-nitrobenzonitrile (PubChem CID 167809942) has the molecular formula C17H13N5O2 and a molecular weight of 319.32 g/mol. Its IUPAC name is 2-[[4-(1H-imidazol-2-yl)phenyl]methylamino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[[4-(1H-imidazol-2-yl)phenyl]methylamino]-5-nitrobenzonitrile
PubChem CID167809942
Molecular FormulaC17H13N5O2
Molecular Weight319.32 g/mol
Exact Mass319.11
IUPAC Name2-[[4-(1H-imidazol-2-yl)phenyl]methylamino]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCc1ccc(-c2ncc[nH]2)cc1
InChIInChI=1S/C17H13N5O2/c18-10-14-9-15(22(23)24)5-6-16(14)21-11-12-1-3-13(4-2-12)17-19-7-8-20-17/h1-9,21H,11H2,(H,19,20)
InChIKeyGBHVHPCPFCMRAM-UHFFFAOYSA-N
XLogP3.47
TPSA107.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.47
H-Bond Donors ≤ 52
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

5-nitro-2-[(4-pyridin-3-ylphenyl)methylamino]benzonitrile
CID 133332770
2-[(3,4-dichlorophenyl)methylamino]-5-nitrobenzonitrile
CID 43742415
5-nitro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzonitrile
CID 24623955
2-[[4-(difluoromethoxy)phenyl]methylamino]-5-nitrobenzonitrile
CID 39772483
2-[(3-chloro-4-fluorophenyl)methylamino]-5-nitrobenzonitrile
CID 62531728
2-[(3-bromophenyl)methylamino]-5-nitrobenzonitrile
CID 24903082
2-[(3-methyl-2-pyridinyl)methylamino]-5-nitrobenzonitrile
CID 63306358
2-[(2-methylpyrimidin-4-yl)methylamino]-5-nitrobenzonitrile
CID 47283353
5-nitro-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]benzonitrile
CID 60502925
5-nitro-2-(1,3-thiazol-4-ylmethylamino)benzonitrile
CID 55149859
5-nitro-2-[(1-propylimidazol-2-yl)methylamino]benzonitrile
CID 62956850
2-[(4-cyanophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60964527

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1H-imidazol-2-yl)phenyl]methylamino]-5-nitrobenzonitrile?
The IUPAC name of 2-[[4-(1H-imidazol-2-yl)phenyl]methylamino]-5-nitrobenzonitrile (CID 167809942) is 2-[[4-(1H-imidazol-2-yl)phenyl]methylamino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[[4-(1H-imidazol-2-yl)phenyl]methylamino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[[4-(1H-imidazol-2-yl)phenyl]methylamino]-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1NCc1ccc(-c2ncc[nH]2)cc1.
What is the InChIKey of 2-[[4-(1H-imidazol-2-yl)phenyl]methylamino]-5-nitrobenzonitrile?
The InChIKey is GBHVHPCPFCMRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2/c18-10-14-9-15(22(23)24)5-6-16(14)21-11-12-1-3-13(4-2-12)17-19-7-8-20-17/h1-9,21H,11H2,(H,19,20).
What are the key properties of 2-[[4-(1H-imidazol-2-yl)phenyl]methylamino]-5-nitrobenzonitrile?
2-[[4-(1H-imidazol-2-yl)phenyl]methylamino]-5-nitrobenzonitrile has a molecular weight of 319.32 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1H-imidazol-2-yl)phenyl]methylamino]-5-nitrobenzonitrile is sourced from PubChem (CID 167809942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).