1-[6-nitro-1-(oxan-2-yl)benzimidazol-4-yl]pyrrolidin-2-one

C16H18N4O4 — CID 156539268

IUPAC1-[6-nitro-1-(oxan-2-yl)benzimidazol-4-yl]pyrrolidin-2-one
SMILESO=C1CCCN1c1cc([N+](=O)[O-])cc2c1ncn2C1CCCCO1
InChIInChI=1S/C16H18N4O4/c21-14-4-3-6-18(14)12-8-11(20(22)23)9-13-16(12)17-10-19(13)15-5-1-2-7-24-15/h8-10,15H,1-7H2
InChIKeyNQWYYLNGRZPEOF-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.77
Rot. Bonds3

About 1-[6-nitro-1-(oxan-2-yl)benzimidazol-4-yl]pyrrolidin-2-one

1-[6-nitro-1-(oxan-2-yl)benzimidazol-4-yl]pyrrolidin-2-one (PubChem CID 156539268) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 1-[6-nitro-1-(oxan-2-yl)benzimidazol-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[6-nitro-1-(oxan-2-yl)benzimidazol-4-yl]pyrrolidin-2-one
PubChem CID156539268
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name1-[6-nitro-1-(oxan-2-yl)benzimidazol-4-yl]pyrrolidin-2-one
SMILESO=C1CCCN1c1cc([N+](=O)[O-])cc2c1ncn2C1CCCCO1
InChIInChI=1S/C16H18N4O4/c21-14-4-3-6-18(14)12-8-11(20(22)23)9-13-16(12)17-10-19(13)15-5-1-2-7-24-15/h8-10,15H,1-7H2
InChIKeyNQWYYLNGRZPEOF-UHFFFAOYSA-N
XLogP2.77
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

6-nitro-1-(oxan-2-yl)-4-pyrazol-1-ylbenzimidazole
CID 162773269
3-iodo-6-nitro-1-(oxan-2-yl)indazole
CID 23577850
5-nitro-1-(oxan-2-yl)benzotriazole
CID 15147635
3-ethenyl-6-nitro-1-(oxan-2-yl)indazole
CID 22136521
4-nitro-1-(oxan-2-yl)imidazole
CID 170352371
5-(4-nitrophenyl)-2-(oxan-2-yl)tetrazole
CID 122423606
2-(3,5-dinitrophenoxy)oxane
CID 71368751
[6-chloro-1-(oxan-2-yl)benzimidazol-4-yl]methylcarbamic acid
CID 71272416
6-fluoro-1-(oxan-2-yl)benzimidazole
CID 141364724
1-(2-hydroxy-4-nitrophenyl)piperidin-2-one
CID 58962790
6-nitro-1-[(2R)-oxan-2-yl]-3-[(E)-2-pyridin-2-ylethenyl]indazole
CID 86327965
1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one
CID 164903667

Frequently Asked Questions

What is the IUPAC name of 1-[6-nitro-1-(oxan-2-yl)benzimidazol-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[6-nitro-1-(oxan-2-yl)benzimidazol-4-yl]pyrrolidin-2-one (CID 156539268) is 1-[6-nitro-1-(oxan-2-yl)benzimidazol-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[6-nitro-1-(oxan-2-yl)benzimidazol-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[6-nitro-1-(oxan-2-yl)benzimidazol-4-yl]pyrrolidin-2-one is O=C1CCCN1c1cc([N+](=O)[O-])cc2c1ncn2C1CCCCO1.
What is the InChIKey of 1-[6-nitro-1-(oxan-2-yl)benzimidazol-4-yl]pyrrolidin-2-one?
The InChIKey is NQWYYLNGRZPEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c21-14-4-3-6-18(14)12-8-11(20(22)23)9-13-16(12)17-10-19(13)15-5-1-2-7-24-15/h8-10,15H,1-7H2.
What are the key properties of 1-[6-nitro-1-(oxan-2-yl)benzimidazol-4-yl]pyrrolidin-2-one?
1-[6-nitro-1-(oxan-2-yl)benzimidazol-4-yl]pyrrolidin-2-one has a molecular weight of 330.34 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-nitro-1-(oxan-2-yl)benzimidazol-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 156539268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).