3H-benzimidazol-5-yl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone

C18H16ClN5O3 — CID 27808577

IUPAC3H-benzimidazol-5-yl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H16ClN5O3/c19-13-2-4-16(17(10-13)24(26)27)22-5-7-23(8-6-22)18(25)12-1-3-14-15(9-12)21-11-20-14/h1-4,9-11H,5-8H2,(H,20,21)
InChIKeyYKCIXXPJDOFOGV-UHFFFAOYSA-N
MW385.81 g/mol
LogP3.09
Rot. Bonds3

About 3H-benzimidazol-5-yl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone

3H-benzimidazol-5-yl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 27808577) has the molecular formula C18H16ClN5O3 and a molecular weight of 385.81 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name3H-benzimidazol-5-yl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
PubChem CID27808577
Molecular FormulaC18H16ClN5O3
Molecular Weight385.81 g/mol
Exact Mass385.09
IUPAC Name3H-benzimidazol-5-yl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H16ClN5O3/c19-13-2-4-16(17(10-13)24(26)27)22-5-7-23(8-6-22)18(25)12-1-3-14-15(9-12)21-11-20-14/h1-4,9-11H,5-8H2,(H,20,21)
InChIKeyYKCIXXPJDOFOGV-UHFFFAOYSA-N
XLogP3.09
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 53.09
H-Bond Donors ≤ 51
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

3H-benzimidazol-5-yl-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 2472782
[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 2964859
3H-benzimidazol-5-yl-[4-(3,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 37092543
3H-benzimidazol-5-yl-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 133411129
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
CID 27808445
3H-benzimidazol-5-yl-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26866142
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
3H-benzimidazol-5-yl-(4-methylpiperazin-1-yl)methanone
CID 18847527
7-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 30495547
N-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]phenyl]-2-methylpropanamide
CID 55616659
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60712264
N-(2-adamantyl)-4-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-nitrobenzamide
CID 2951073

Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of 3H-benzimidazol-5-yl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone (CID 27808577) is 3H-benzimidazol-5-yl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for 3H-benzimidazol-5-yl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for 3H-benzimidazol-5-yl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone is O=C(c1ccc2nc[nH]c2c1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 3H-benzimidazol-5-yl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is YKCIXXPJDOFOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O3/c19-13-2-4-16(17(10-13)24(26)27)22-5-7-23(8-6-22)18(25)12-1-3-14-15(9-12)21-11-20-14/h1-4,9-11H,5-8H2,(H,20,21).
What are the key properties of 3H-benzimidazol-5-yl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone?
3H-benzimidazol-5-yl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 385.81 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-yl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 27808577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).