(2R)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide

C17H13ClN6O5 — CID 76962189

IUPAC(2R)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
SMILESCC(=O)[C@@H](/N=N/c1ccc(Cl)cc1[N+](=O)[O-])C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C17H13ClN6O5/c1-8(25)15(23-22-12-4-2-9(18)6-14(12)24(28)29)16(26)19-10-3-5-11-13(7-10)21-17(27)20-11/h2-7,15H,1H3,(H,19,26)(H2,20,21,27)/b23-22+/t15-/m1/s1
InChIKeyDLQMNSDNQWLFSS-MTLKIYMJSA-N
MW416.78 g/mol
LogP3.10
Rot. Bonds6

About (2R)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide

(2R)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide (PubChem CID 76962189) has the molecular formula C17H13ClN6O5 and a molecular weight of 416.78 g/mol. Its IUPAC name is (2R)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide.

Molecular Properties

Compound Name(2R)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
PubChem CID76962189
Molecular FormulaC17H13ClN6O5
Molecular Weight416.78 g/mol
Exact Mass416.06
IUPAC Name(2R)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
SMILESCC(=O)[C@@H](/N=N/c1ccc(Cl)cc1[N+](=O)[O-])C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C17H13ClN6O5/c1-8(25)15(23-22-12-4-2-9(18)6-14(12)24(28)29)16(26)19-10-3-5-11-13(7-10)21-17(27)20-11/h2-7,15H,1H3,(H,19,26)(H2,20,21,27)/b23-22+/t15-/m1/s1
InChIKeyDLQMNSDNQWLFSS-MTLKIYMJSA-N
XLogP3.10
TPSA162.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.78
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

N-(5-chloro-2-methylphenyl)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxobutanamide
CID 57349604
(2S)-2-[(4-chloro-2-nitrophenyl)diazenyl]-N-(4-ethoxyphenyl)-3-oxobutanamide
CID 98047869
N-(5-chloro-2-methylphenyl)-2-[(4-methyl-2-nitrophenyl)diazenyl]-3-oxobutanamide
CID 71435005
2-[[2-[2-[2-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]phenoxy]ethoxy]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide;ethane
CID 158207073
2-[(4-aminophenyl)diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
CID 147667373
(2R)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide
CID 98047866
(2S)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide
CID 98047865
N-(4-chlorophenyl)-2-[(4-methyl-3-nitrophenyl)diazenyl]-3-oxobutanamide
CID 71372963
(2S)-2-(2,5-dichlorophenyl)sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 8736548
4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-nitrobenzenesulfonic acid
CID 21115874
(2R)-2-[[2-chloro-4-[3-chloro-4-[[(2R)-1-(4-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(4-methylphenyl)-3-oxobutanamide
CID 124596244
2,2-difluoro-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 103605142

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide?
The IUPAC name of (2R)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide (CID 76962189) is (2R)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide.
What is the SMILES notation for (2R)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide?
The canonical SMILES for (2R)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide is CC(=O)[C@@H](/N=N/c1ccc(Cl)cc1[N+](=O)[O-])C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of (2R)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide?
The InChIKey is DLQMNSDNQWLFSS-MTLKIYMJSA-N. The full InChI is InChI=1S/C17H13ClN6O5/c1-8(25)15(23-22-12-4-2-9(18)6-14(12)24(28)29)16(26)19-10-3-5-11-13(7-10)21-17(27)20-11/h2-7,15H,1H3,(H,19,26)(H2,20,21,27)/b23-22+/t15-/m1/s1.
What are the key properties of (2R)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide?
(2R)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide has a molecular weight of 416.78 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide is sourced from PubChem (CID 76962189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).