3-nitro-4-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile

C16H13N5O3 — CID 94146975

IUPAC3-nitro-4-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile
SMILESC[C@@H](Nc1ccc(C#N)cc1[N+](=O)[O-])c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C16H13N5O3/c1-9(11-3-5-12-14(7-11)20-16(22)19-12)18-13-4-2-10(8-17)6-15(13)21(23)24/h2-7,9,18H,1H3,(H2,19,20,22)/t9-/m1/s1
InChIKeyVYDMDSHUVKDZPF-SECBINFHSA-N
MW323.31 g/mol
LogP2.81
Rot. Bonds4

About 3-nitro-4-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile

3-nitro-4-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile (PubChem CID 94146975) has the molecular formula C16H13N5O3 and a molecular weight of 323.31 g/mol. Its IUPAC name is 3-nitro-4-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile.

Molecular Properties

Compound Name3-nitro-4-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile
PubChem CID94146975
Molecular FormulaC16H13N5O3
Molecular Weight323.31 g/mol
Exact Mass323.10
IUPAC Name3-nitro-4-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile
SMILESC[C@@H](Nc1ccc(C#N)cc1[N+](=O)[O-])c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C16H13N5O3/c1-9(11-3-5-12-14(7-11)20-16(22)19-12)18-13-4-2-10(8-17)6-15(13)21(23)24/h2-7,9,18H,1H3,(H2,19,20,22)/t9-/m1/s1
InChIKeyVYDMDSHUVKDZPF-SECBINFHSA-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

5-nitro-2-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile
CID 94146976
4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-3-nitrobenzonitrile
CID 18200046
3-nitro-4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]benzonitrile
CID 133274731
4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile
CID 47392278
4-(hex-1-yn-3-ylamino)-3-nitrobenzonitrile
CID 114161462
4-(3-ethylpentan-2-ylamino)-3-nitrobenzonitrile
CID 55260770
4-[1-(3-cyanophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133333201
4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile
CID 39771878
3-bromo-4-[1-(4-nitrophenyl)ethylamino]benzonitrile
CID 43722663
3-chloro-4-[1-(4-nitrophenyl)ethylamino]benzonitrile
CID 107807208
4-(1-methylsulfanylbutan-2-ylamino)-3-nitrobenzonitrile
CID 115899310
1,3-dimethyl-2,4-dioxo-6-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 94026746

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile?
The IUPAC name of 3-nitro-4-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile (CID 94146975) is 3-nitro-4-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile.
What is the SMILES notation for 3-nitro-4-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile?
The canonical SMILES for 3-nitro-4-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile is C[C@@H](Nc1ccc(C#N)cc1[N+](=O)[O-])c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 3-nitro-4-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile?
The InChIKey is VYDMDSHUVKDZPF-SECBINFHSA-N. The full InChI is InChI=1S/C16H13N5O3/c1-9(11-3-5-12-14(7-11)20-16(22)19-12)18-13-4-2-10(8-17)6-15(13)21(23)24/h2-7,9,18H,1H3,(H2,19,20,22)/t9-/m1/s1.
What are the key properties of 3-nitro-4-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile?
3-nitro-4-[[(1R)-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 3-nitro-4-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile is sourced from PubChem (CID 94146975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).