2-ethenyl-N-methyl-4-nitro-N-propan-2-ylcyclohexan-1-amine

C12H22N2O2 — CID 153239574

IUPAC2-ethenyl-N-methyl-4-nitro-N-propan-2-ylcyclohexan-1-amine
SMILESC=CC1CC([N+](=O)[O-])CCC1N(C)C(C)C
InChIInChI=1S/C12H22N2O2/c1-5-10-8-11(14(15)16)6-7-12(10)13(4)9(2)3/h5,9-12H,1,6-8H2,2-4H3
InChIKeyCXUDNIPCRTZOBC-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.33
Rot. Bonds4

About 2-ethenyl-N-methyl-4-nitro-N-propan-2-ylcyclohexan-1-amine

2-ethenyl-N-methyl-4-nitro-N-propan-2-ylcyclohexan-1-amine (PubChem CID 153239574) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-ethenyl-N-methyl-4-nitro-N-propan-2-ylcyclohexan-1-amine.

Molecular Properties

Compound Name2-ethenyl-N-methyl-4-nitro-N-propan-2-ylcyclohexan-1-amine
PubChem CID153239574
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name2-ethenyl-N-methyl-4-nitro-N-propan-2-ylcyclohexan-1-amine
SMILESC=CC1CC([N+](=O)[O-])CCC1N(C)C(C)C
InChIInChI=1S/C12H22N2O2/c1-5-10-8-11(14(15)16)6-7-12(10)13(4)9(2)3/h5,9-12H,1,6-8H2,2-4H3
InChIKeyCXUDNIPCRTZOBC-UHFFFAOYSA-N
XLogP2.33
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-ethenyl-N-methyl-4-nitro-N-propan-2-ylcyclohexan-1-amine?
The IUPAC name of 2-ethenyl-N-methyl-4-nitro-N-propan-2-ylcyclohexan-1-amine (CID 153239574) is 2-ethenyl-N-methyl-4-nitro-N-propan-2-ylcyclohexan-1-amine.
What is the SMILES notation for 2-ethenyl-N-methyl-4-nitro-N-propan-2-ylcyclohexan-1-amine?
The canonical SMILES for 2-ethenyl-N-methyl-4-nitro-N-propan-2-ylcyclohexan-1-amine is C=CC1CC([N+](=O)[O-])CCC1N(C)C(C)C.
What is the InChIKey of 2-ethenyl-N-methyl-4-nitro-N-propan-2-ylcyclohexan-1-amine?
The InChIKey is CXUDNIPCRTZOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-5-10-8-11(14(15)16)6-7-12(10)13(4)9(2)3/h5,9-12H,1,6-8H2,2-4H3.
What are the key properties of 2-ethenyl-N-methyl-4-nitro-N-propan-2-ylcyclohexan-1-amine?
2-ethenyl-N-methyl-4-nitro-N-propan-2-ylcyclohexan-1-amine has a molecular weight of 226.32 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-N-methyl-4-nitro-N-propan-2-ylcyclohexan-1-amine is sourced from PubChem (CID 153239574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).