8-methylidene-2-(6-nitro-1H-benzimidazol-2-yl)-2,7-diazaspiro[4.5]decan-6-one

C16H17N5O3 — CID 159454094

IUPAC8-methylidene-2-(6-nitro-1H-benzimidazol-2-yl)-2,7-diazaspiro[4.5]decan-6-one
SMILESC=C1CCC2(CCN(c3nc4ccc([N+](=O)[O-])cc4[nH]3)C2)C(=O)N1
InChIInChI=1S/C16H17N5O3/c1-10-4-5-16(14(22)17-10)6-7-20(9-16)15-18-12-3-2-11(21(23)24)8-13(12)19-15/h2-3,8H,1,4-7,9H2,(H,17,22)(H,18,19)
InChIKeyDIYZWAMWFYKQDS-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.09
Rot. Bonds2

About 8-methylidene-2-(6-nitro-1H-benzimidazol-2-yl)-2,7-diazaspiro[4.5]decan-6-one

8-methylidene-2-(6-nitro-1H-benzimidazol-2-yl)-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 159454094) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is 8-methylidene-2-(6-nitro-1H-benzimidazol-2-yl)-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name8-methylidene-2-(6-nitro-1H-benzimidazol-2-yl)-2,7-diazaspiro[4.5]decan-6-one
PubChem CID159454094
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name8-methylidene-2-(6-nitro-1H-benzimidazol-2-yl)-2,7-diazaspiro[4.5]decan-6-one
SMILESC=C1CCC2(CCN(c3nc4ccc([N+](=O)[O-])cc4[nH]3)C2)C(=O)N1
InChIInChI=1S/C16H17N5O3/c1-10-4-5-16(14(22)17-10)6-7-20(9-16)15-18-12-3-2-11(21(23)24)8-13(12)19-15/h2-3,8H,1,4-7,9H2,(H,17,22)(H,18,19)
InChIKeyDIYZWAMWFYKQDS-UHFFFAOYSA-N
XLogP2.09
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.09
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 8-methylidene-2-(6-nitro-1H-benzimidazol-2-yl)-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of 8-methylidene-2-(6-nitro-1H-benzimidazol-2-yl)-2,7-diazaspiro[4.5]decan-6-one (CID 159454094) is 8-methylidene-2-(6-nitro-1H-benzimidazol-2-yl)-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for 8-methylidene-2-(6-nitro-1H-benzimidazol-2-yl)-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for 8-methylidene-2-(6-nitro-1H-benzimidazol-2-yl)-2,7-diazaspiro[4.5]decan-6-one is C=C1CCC2(CCN(c3nc4ccc([N+](=O)[O-])cc4[nH]3)C2)C(=O)N1.
What is the InChIKey of 8-methylidene-2-(6-nitro-1H-benzimidazol-2-yl)-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is DIYZWAMWFYKQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c1-10-4-5-16(14(22)17-10)6-7-20(9-16)15-18-12-3-2-11(21(23)24)8-13(12)19-15/h2-3,8H,1,4-7,9H2,(H,17,22)(H,18,19).
What are the key properties of 8-methylidene-2-(6-nitro-1H-benzimidazol-2-yl)-2,7-diazaspiro[4.5]decan-6-one?
8-methylidene-2-(6-nitro-1H-benzimidazol-2-yl)-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 327.34 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylidene-2-(6-nitro-1H-benzimidazol-2-yl)-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 159454094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).