1,4-dimethyl-5-nitro-3,4-dihydro-2H-pyridin-6-amine

C7H13N3O2 — CID 141304389

IUPAC1,4-dimethyl-5-nitro-3,4-dihydro-2H-pyridin-6-amine
SMILESCC1CCN(C)C(N)=C1[N+](=O)[O-]
InChIInChI=1S/C7H13N3O2/c1-5-3-4-9(2)7(8)6(5)10(11)12/h5H,3-4,8H2,1-2H3
InChIKeyQDVLMIHVKDNPOO-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.36
Rot. Bonds1

About 1,4-dimethyl-5-nitro-3,4-dihydro-2H-pyridin-6-amine

1,4-dimethyl-5-nitro-3,4-dihydro-2H-pyridin-6-amine (PubChem CID 141304389) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 1,4-dimethyl-5-nitro-3,4-dihydro-2H-pyridin-6-amine.

Molecular Properties

Compound Name1,4-dimethyl-5-nitro-3,4-dihydro-2H-pyridin-6-amine
PubChem CID141304389
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name1,4-dimethyl-5-nitro-3,4-dihydro-2H-pyridin-6-amine
SMILESCC1CCN(C)C(N)=C1[N+](=O)[O-]
InChIInChI=1S/C7H13N3O2/c1-5-3-4-9(2)7(8)6(5)10(11)12/h5H,3-4,8H2,1-2H3
InChIKeyQDVLMIHVKDNPOO-UHFFFAOYSA-N
XLogP0.36
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1,4-dimethyl-5-nitro-3,4-dihydro-2H-pyridin-6-amine?
The IUPAC name of 1,4-dimethyl-5-nitro-3,4-dihydro-2H-pyridin-6-amine (CID 141304389) is 1,4-dimethyl-5-nitro-3,4-dihydro-2H-pyridin-6-amine.
What is the SMILES notation for 1,4-dimethyl-5-nitro-3,4-dihydro-2H-pyridin-6-amine?
The canonical SMILES for 1,4-dimethyl-5-nitro-3,4-dihydro-2H-pyridin-6-amine is CC1CCN(C)C(N)=C1[N+](=O)[O-].
What is the InChIKey of 1,4-dimethyl-5-nitro-3,4-dihydro-2H-pyridin-6-amine?
The InChIKey is QDVLMIHVKDNPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-5-3-4-9(2)7(8)6(5)10(11)12/h5H,3-4,8H2,1-2H3.
What are the key properties of 1,4-dimethyl-5-nitro-3,4-dihydro-2H-pyridin-6-amine?
1,4-dimethyl-5-nitro-3,4-dihydro-2H-pyridin-6-amine has a molecular weight of 171.20 g/mol, XLogP of 0.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-5-nitro-3,4-dihydro-2H-pyridin-6-amine is sourced from PubChem (CID 141304389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).