2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]-3-nitropyridine-4-carbonitrile

C15H19N5O3 — CID 75380581

IUPAC2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]-3-nitropyridine-4-carbonitrile
SMILESCC(C)C(=O)N1CCCN(c2nccc(C#N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H19N5O3/c1-11(2)15(21)19-7-3-6-18(8-9-19)14-13(20(22)23)12(10-16)4-5-17-14/h4-5,11H,3,6-9H2,1-2H3
InChIKeyYCWCTDAKZUTXOT-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.56
Rot. Bonds3

About 2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]-3-nitropyridine-4-carbonitrile

2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]-3-nitropyridine-4-carbonitrile (PubChem CID 75380581) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]-3-nitropyridine-4-carbonitrile
PubChem CID75380581
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Name2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]-3-nitropyridine-4-carbonitrile
SMILESCC(C)C(=O)N1CCCN(c2nccc(C#N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H19N5O3/c1-11(2)15(21)19-7-3-6-18(8-9-19)14-13(20(22)23)12(10-16)4-5-17-14/h4-5,11H,3,6-9H2,1-2H3
InChIKeyYCWCTDAKZUTXOT-UHFFFAOYSA-N
XLogP1.56
TPSA103.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]-3-nitropyridine-4-carbonitrile (CID 75380581) is 2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]-3-nitropyridine-4-carbonitrile is CC(C)C(=O)N1CCCN(c2nccc(C#N)c2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]-3-nitropyridine-4-carbonitrile?
The InChIKey is YCWCTDAKZUTXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-11(2)15(21)19-7-3-6-18(8-9-19)14-13(20(22)23)12(10-16)4-5-17-14/h4-5,11H,3,6-9H2,1-2H3.
What are the key properties of 2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]-3-nitropyridine-4-carbonitrile?
2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]-3-nitropyridine-4-carbonitrile has a molecular weight of 317.35 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 75380581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).