5-nitro-2-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile

C16H13N5O3 — CID 94146976

IUPAC5-nitro-2-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile
SMILESC[C@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C16H13N5O3/c1-9(10-2-4-14-15(7-10)20-16(22)19-14)18-13-5-3-12(21(23)24)6-11(13)8-17/h2-7,9,18H,1H3,(H2,19,20,22)/t9-/m0/s1
InChIKeyXWCVOFNGEUJYAY-VIFPVBQESA-N
MW323.31 g/mol
LogP2.81
Rot. Bonds4

About 5-nitro-2-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile

5-nitro-2-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile (PubChem CID 94146976) has the molecular formula C16H13N5O3 and a molecular weight of 323.31 g/mol. Its IUPAC name is 5-nitro-2-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile.

Molecular Properties

Compound Name5-nitro-2-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile
PubChem CID94146976
Molecular FormulaC16H13N5O3
Molecular Weight323.31 g/mol
Exact Mass323.10
IUPAC Name5-nitro-2-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile
SMILESC[C@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C16H13N5O3/c1-9(10-2-4-14-15(7-10)20-16(22)19-14)18-13-5-3-12(21(23)24)6-11(13)8-17/h2-7,9,18H,1H3,(H2,19,20,22)/t9-/m0/s1
InChIKeyXWCVOFNGEUJYAY-VIFPVBQESA-N
XLogP2.81
TPSA127.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.81
H-Bond Donors ≤ 53
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

3-nitro-4-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile
CID 94146975
5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 7922994
5-nitro-2-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethylamino]benzonitrile
CID 47054391
2-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]amino]-5-nitrobenzonitrile
CID 25345829
2-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitrobenzonitrile
CID 43742440
2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-5-nitrobenzonitrile
CID 43432184
2-[1-(5-methylfuran-2-yl)ethylamino]-5-nitrobenzonitrile
CID 43025707
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-5-nitrobenzonitrile
CID 9183904
1,3-dimethyl-2,4-dioxo-6-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 94026746
5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile
CID 29040916
2-(4-hydroxybutan-2-ylamino)-5-nitrobenzonitrile
CID 78997470
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-nitrobenzonitrile
CID 79246356

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile?
The IUPAC name of 5-nitro-2-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile (CID 94146976) is 5-nitro-2-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile.
What is the SMILES notation for 5-nitro-2-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile?
The canonical SMILES for 5-nitro-2-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile is C[C@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 5-nitro-2-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile?
The InChIKey is XWCVOFNGEUJYAY-VIFPVBQESA-N. The full InChI is InChI=1S/C16H13N5O3/c1-9(10-2-4-14-15(7-10)20-16(22)19-14)18-13-5-3-12(21(23)24)6-11(13)8-17/h2-7,9,18H,1H3,(H2,19,20,22)/t9-/m0/s1.
What are the key properties of 5-nitro-2-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile?
5-nitro-2-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile has a molecular weight of 323.31 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile is sourced from PubChem (CID 94146976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).