4-[3-nitro-5-(propylamino)phenyl]-1,4-diazepan-2-one

C14H20N4O3 — CID 80827637

IUPAC4-[3-nitro-5-(propylamino)phenyl]-1,4-diazepan-2-one
SMILESCCCNc1cc(N2CCCNC(=O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N4O3/c1-2-4-15-11-7-12(9-13(8-11)18(20)21)17-6-3-5-16-14(19)10-17/h7-9,15H,2-6,10H2,1H3,(H,16,19)
InChIKeyNBMLSRCBTNLXOE-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.74
Rot. Bonds5

About 4-[3-nitro-5-(propylamino)phenyl]-1,4-diazepan-2-one

4-[3-nitro-5-(propylamino)phenyl]-1,4-diazepan-2-one (PubChem CID 80827637) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-[3-nitro-5-(propylamino)phenyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[3-nitro-5-(propylamino)phenyl]-1,4-diazepan-2-one
PubChem CID80827637
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name4-[3-nitro-5-(propylamino)phenyl]-1,4-diazepan-2-one
SMILESCCCNc1cc(N2CCCNC(=O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N4O3/c1-2-4-15-11-7-12(9-13(8-11)18(20)21)17-6-3-5-16-14(19)10-17/h7-9,15H,2-6,10H2,1H3,(H,16,19)
InChIKeyNBMLSRCBTNLXOE-UHFFFAOYSA-N
XLogP1.74
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.74
H-Bond Donors ≤ 52
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 4-[3-nitro-5-(propylamino)phenyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[3-nitro-5-(propylamino)phenyl]-1,4-diazepan-2-one (CID 80827637) is 4-[3-nitro-5-(propylamino)phenyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[3-nitro-5-(propylamino)phenyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[3-nitro-5-(propylamino)phenyl]-1,4-diazepan-2-one is CCCNc1cc(N2CCCNC(=O)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-[3-nitro-5-(propylamino)phenyl]-1,4-diazepan-2-one?
The InChIKey is NBMLSRCBTNLXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-2-4-15-11-7-12(9-13(8-11)18(20)21)17-6-3-5-16-14(19)10-17/h7-9,15H,2-6,10H2,1H3,(H,16,19).
What are the key properties of 4-[3-nitro-5-(propylamino)phenyl]-1,4-diazepan-2-one?
4-[3-nitro-5-(propylamino)phenyl]-1,4-diazepan-2-one has a molecular weight of 292.34 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-nitro-5-(propylamino)phenyl]-1,4-diazepan-2-one is sourced from PubChem (CID 80827637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).