2-[[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]amino]-5-nitrobenzonitrile

C14H14N6O2 — CID 97260629

IUPAC2-[[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]amino]-5-nitrobenzonitrile
SMILESC[C@@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1nnc2n1CCC2
InChIInChI=1S/C14H14N6O2/c1-9(14-18-17-13-3-2-6-19(13)14)16-12-5-4-11(20(21)22)7-10(12)8-15/h4-5,7,9,16H,2-3,6H2,1H3/t9-/m1/s1
InChIKeyWQYRHXGCCZODCM-SECBINFHSA-N
MW298.31 g/mol
LogP2.18
Rot. Bonds4

About 2-[[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]amino]-5-nitrobenzonitrile

2-[[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]amino]-5-nitrobenzonitrile (PubChem CID 97260629) has the molecular formula C14H14N6O2 and a molecular weight of 298.31 g/mol. Its IUPAC name is 2-[[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]amino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]amino]-5-nitrobenzonitrile
PubChem CID97260629
Molecular FormulaC14H14N6O2
Molecular Weight298.31 g/mol
Exact Mass298.12
IUPAC Name2-[[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]amino]-5-nitrobenzonitrile
SMILESC[C@@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1nnc2n1CCC2
InChIInChI=1S/C14H14N6O2/c1-9(14-18-17-13-3-2-6-19(13)14)16-12-5-4-11(20(21)22)7-10(12)8-15/h4-5,7,9,16H,2-3,6H2,1H3/t9-/m1/s1
InChIKeyWQYRHXGCCZODCM-SECBINFHSA-N
XLogP2.18
TPSA109.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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2-[1-(5-methylfuran-2-yl)ethylamino]-5-nitrobenzonitrile
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2-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitrobenzonitrile
CID 43742440
2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-5-nitrobenzonitrile
CID 43432184
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-5-nitrobenzonitrile
CID 9183904
5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile
CID 29040916
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CID 7877217

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]amino]-5-nitrobenzonitrile?
The IUPAC name of 2-[[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]amino]-5-nitrobenzonitrile (CID 97260629) is 2-[[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]amino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]amino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]amino]-5-nitrobenzonitrile is C[C@@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1nnc2n1CCC2.
What is the InChIKey of 2-[[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]amino]-5-nitrobenzonitrile?
The InChIKey is WQYRHXGCCZODCM-SECBINFHSA-N. The full InChI is InChI=1S/C14H14N6O2/c1-9(14-18-17-13-3-2-6-19(13)14)16-12-5-4-11(20(21)22)7-10(12)8-15/h4-5,7,9,16H,2-3,6H2,1H3/t9-/m1/s1.
What are the key properties of 2-[[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]amino]-5-nitrobenzonitrile?
2-[[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]amino]-5-nitrobenzonitrile has a molecular weight of 298.31 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]amino]-5-nitrobenzonitrile is sourced from PubChem (CID 97260629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).