1-methyl-5-[(2R)-2-methylbutyl]-3-nitrocyclopenta-1,3-diene

C11H17NO2 — CID 59782248

IUPAC1-methyl-5-[(2R)-2-methylbutyl]-3-nitrocyclopenta-1,3-diene
SMILESCC[C@@H](C)CC1C=C([N+](=O)[O-])C=C1C
InChIInChI=1S/C11H17NO2/c1-4-8(2)5-10-7-11(12(13)14)6-9(10)3/h6-8,10H,4-5H2,1-3H3/t8-,10?/m1/s1
InChIKeyCDWMKTVPMMZEEB-HNHGDDPOSA-N
MW195.26 g/mol
LogP3.16
Rot. Bonds4

About 1-methyl-5-[(2R)-2-methylbutyl]-3-nitrocyclopenta-1,3-diene

1-methyl-5-[(2R)-2-methylbutyl]-3-nitrocyclopenta-1,3-diene (PubChem CID 59782248) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 1-methyl-5-[(2R)-2-methylbutyl]-3-nitrocyclopenta-1,3-diene.

Molecular Properties

Compound Name1-methyl-5-[(2R)-2-methylbutyl]-3-nitrocyclopenta-1,3-diene
PubChem CID59782248
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name1-methyl-5-[(2R)-2-methylbutyl]-3-nitrocyclopenta-1,3-diene
SMILESCC[C@@H](C)CC1C=C([N+](=O)[O-])C=C1C
InChIInChI=1S/C11H17NO2/c1-4-8(2)5-10-7-11(12(13)14)6-9(10)3/h6-8,10H,4-5H2,1-3H3/t8-,10?/m1/s1
InChIKeyCDWMKTVPMMZEEB-HNHGDDPOSA-N
XLogP3.16
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-methyl-5-[(2R)-2-methylbutyl]-3-nitrocyclopenta-1,3-diene?
The IUPAC name of 1-methyl-5-[(2R)-2-methylbutyl]-3-nitrocyclopenta-1,3-diene (CID 59782248) is 1-methyl-5-[(2R)-2-methylbutyl]-3-nitrocyclopenta-1,3-diene.
What is the SMILES notation for 1-methyl-5-[(2R)-2-methylbutyl]-3-nitrocyclopenta-1,3-diene?
The canonical SMILES for 1-methyl-5-[(2R)-2-methylbutyl]-3-nitrocyclopenta-1,3-diene is CC[C@@H](C)CC1C=C([N+](=O)[O-])C=C1C.
What is the InChIKey of 1-methyl-5-[(2R)-2-methylbutyl]-3-nitrocyclopenta-1,3-diene?
The InChIKey is CDWMKTVPMMZEEB-HNHGDDPOSA-N. The full InChI is InChI=1S/C11H17NO2/c1-4-8(2)5-10-7-11(12(13)14)6-9(10)3/h6-8,10H,4-5H2,1-3H3/t8-,10?/m1/s1.
What are the key properties of 1-methyl-5-[(2R)-2-methylbutyl]-3-nitrocyclopenta-1,3-diene?
1-methyl-5-[(2R)-2-methylbutyl]-3-nitrocyclopenta-1,3-diene has a molecular weight of 195.26 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(2R)-2-methylbutyl]-3-nitrocyclopenta-1,3-diene is sourced from PubChem (CID 59782248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).