1-(3-methyl-5-nitro-2-pyridinyl)-4-propyl-1,4-diazepane

C14H22N4O2 — CID 133322502

IUPAC1-(3-methyl-5-nitro-2-pyridinyl)-4-propyl-1,4-diazepane
SMILESCCCN1CCCN(c2ncc([N+](=O)[O-])cc2C)CC1
InChIInChI=1S/C14H22N4O2/c1-3-5-16-6-4-7-17(9-8-16)14-12(2)10-13(11-15-14)18(19)20/h10-11H,3-9H2,1-2H3
InChIKeyJYHDOICYOUKOFL-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.22
Rot. Bonds4

About 1-(3-methyl-5-nitro-2-pyridinyl)-4-propyl-1,4-diazepane

1-(3-methyl-5-nitro-2-pyridinyl)-4-propyl-1,4-diazepane (PubChem CID 133322502) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 1-(3-methyl-5-nitro-2-pyridinyl)-4-propyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3-methyl-5-nitro-2-pyridinyl)-4-propyl-1,4-diazepane
PubChem CID133322502
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name1-(3-methyl-5-nitro-2-pyridinyl)-4-propyl-1,4-diazepane
SMILESCCCN1CCCN(c2ncc([N+](=O)[O-])cc2C)CC1
InChIInChI=1S/C14H22N4O2/c1-3-5-16-6-4-7-17(9-8-16)14-12(2)10-13(11-15-14)18(19)20/h10-11H,3-9H2,1-2H3
InChIKeyJYHDOICYOUKOFL-UHFFFAOYSA-N
XLogP2.22
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-methyl-5-nitro-2-pyridinyl)-4-propyl-1,4-diazepane?
The IUPAC name of 1-(3-methyl-5-nitro-2-pyridinyl)-4-propyl-1,4-diazepane (CID 133322502) is 1-(3-methyl-5-nitro-2-pyridinyl)-4-propyl-1,4-diazepane.
What is the SMILES notation for 1-(3-methyl-5-nitro-2-pyridinyl)-4-propyl-1,4-diazepane?
The canonical SMILES for 1-(3-methyl-5-nitro-2-pyridinyl)-4-propyl-1,4-diazepane is CCCN1CCCN(c2ncc([N+](=O)[O-])cc2C)CC1.
What is the InChIKey of 1-(3-methyl-5-nitro-2-pyridinyl)-4-propyl-1,4-diazepane?
The InChIKey is JYHDOICYOUKOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-3-5-16-6-4-7-17(9-8-16)14-12(2)10-13(11-15-14)18(19)20/h10-11H,3-9H2,1-2H3.
What are the key properties of 1-(3-methyl-5-nitro-2-pyridinyl)-4-propyl-1,4-diazepane?
1-(3-methyl-5-nitro-2-pyridinyl)-4-propyl-1,4-diazepane has a molecular weight of 278.36 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-5-nitro-2-pyridinyl)-4-propyl-1,4-diazepane is sourced from PubChem (CID 133322502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).