(5R)-2-methyl-1-nitro-5-propan-2-ylcyclohexa-1,3-diene

C10H15NO2 — CID 131751912

IUPAC(5R)-2-methyl-1-nitro-5-propan-2-ylcyclohexa-1,3-diene
SMILESCC1=C([N+](=O)[O-])C[C@H](C(C)C)C=C1
InChIInChI=1S/C10H15NO2/c1-7(2)9-5-4-8(3)10(6-9)11(12)13/h4-5,7,9H,6H2,1-3H3/t9-/m1/s1
InChIKeyRIPRCNJJZGOFLC-SECBINFHSA-N
MW181.23 g/mol
LogP2.77
Rot. Bonds2

About (5R)-2-methyl-1-nitro-5-propan-2-ylcyclohexa-1,3-diene

(5R)-2-methyl-1-nitro-5-propan-2-ylcyclohexa-1,3-diene (PubChem CID 131751912) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is (5R)-2-methyl-1-nitro-5-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name(5R)-2-methyl-1-nitro-5-propan-2-ylcyclohexa-1,3-diene
PubChem CID131751912
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name(5R)-2-methyl-1-nitro-5-propan-2-ylcyclohexa-1,3-diene
SMILESCC1=C([N+](=O)[O-])C[C@H](C(C)C)C=C1
InChIInChI=1S/C10H15NO2/c1-7(2)9-5-4-8(3)10(6-9)11(12)13/h4-5,7,9H,6H2,1-3H3/t9-/m1/s1
InChIKeyRIPRCNJJZGOFLC-SECBINFHSA-N
XLogP2.77
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 52.77
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 (5R)-2-methyl-1-nitro-5-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of (5R)-2-methyl-1-nitro-5-propan-2-ylcyclohexa-1,3-diene (CID 131751912) is (5R)-2-methyl-1-nitro-5-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for (5R)-2-methyl-1-nitro-5-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for (5R)-2-methyl-1-nitro-5-propan-2-ylcyclohexa-1,3-diene is CC1=C([N+](=O)[O-])C[C@H](C(C)C)C=C1.
What is the InChIKey of (5R)-2-methyl-1-nitro-5-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is RIPRCNJJZGOFLC-SECBINFHSA-N. The full InChI is InChI=1S/C10H15NO2/c1-7(2)9-5-4-8(3)10(6-9)11(12)13/h4-5,7,9H,6H2,1-3H3/t9-/m1/s1.
What are the key properties of (5R)-2-methyl-1-nitro-5-propan-2-ylcyclohexa-1,3-diene?
(5R)-2-methyl-1-nitro-5-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 181.23 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-methyl-1-nitro-5-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 131751912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).