2-methyl-6-nitro-6-propoxycyclohexa-1,3-diene

C10H15NO3 — CID 67404721

IUPAC2-methyl-6-nitro-6-propoxycyclohexa-1,3-diene
SMILESCCCOC1([N+](=O)[O-])C=C(C)C=CC1
InChIInChI=1S/C10H15NO3/c1-3-7-14-10(11(12)13)6-4-5-9(2)8-10/h4-5,8H,3,6-7H2,1-2H3
InChIKeyDYPZPIQEGHAOLQ-UHFFFAOYSA-N
MW197.23 g/mol
LogP2.29
Rot. Bonds4

About 2-methyl-6-nitro-6-propoxycyclohexa-1,3-diene

2-methyl-6-nitro-6-propoxycyclohexa-1,3-diene (PubChem CID 67404721) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 2-methyl-6-nitro-6-propoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name2-methyl-6-nitro-6-propoxycyclohexa-1,3-diene
PubChem CID67404721
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name2-methyl-6-nitro-6-propoxycyclohexa-1,3-diene
SMILESCCCOC1([N+](=O)[O-])C=C(C)C=CC1
InChIInChI=1S/C10H15NO3/c1-3-7-14-10(11(12)13)6-4-5-9(2)8-10/h4-5,8H,3,6-7H2,1-2H3
InChIKeyDYPZPIQEGHAOLQ-UHFFFAOYSA-N
XLogP2.29
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 2-methyl-6-nitro-6-propoxycyclohexa-1,3-diene?
The IUPAC name of 2-methyl-6-nitro-6-propoxycyclohexa-1,3-diene (CID 67404721) is 2-methyl-6-nitro-6-propoxycyclohexa-1,3-diene.
What is the SMILES notation for 2-methyl-6-nitro-6-propoxycyclohexa-1,3-diene?
The canonical SMILES for 2-methyl-6-nitro-6-propoxycyclohexa-1,3-diene is CCCOC1([N+](=O)[O-])C=C(C)C=CC1.
What is the InChIKey of 2-methyl-6-nitro-6-propoxycyclohexa-1,3-diene?
The InChIKey is DYPZPIQEGHAOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-3-7-14-10(11(12)13)6-4-5-9(2)8-10/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 2-methyl-6-nitro-6-propoxycyclohexa-1,3-diene?
2-methyl-6-nitro-6-propoxycyclohexa-1,3-diene has a molecular weight of 197.23 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-nitro-6-propoxycyclohexa-1,3-diene is sourced from PubChem (CID 67404721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).