2-(azepan-1-yl)-N-[(3-nitrophenyl)methylideneamino]-2-oxoacetamide

C15H18N4O4 — CID 2256302

IUPAC2-(azepan-1-yl)-N-[(3-nitrophenyl)methylideneamino]-2-oxoacetamide
SMILESO=C(NN=Cc1cccc([N+](=O)[O-])c1)C(=O)N1CCCCCC1
InChIInChI=1S/C15H18N4O4/c20-14(15(21)18-8-3-1-2-4-9-18)17-16-11-12-6-5-7-13(10-12)19(22)23/h5-7,10-11H,1-4,8-9H2,(H,17,20)
InChIKeyNNWNKVYDBMMJBS-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.45
Rot. Bonds3

About 2-(azepan-1-yl)-N-[(3-nitrophenyl)methylideneamino]-2-oxoacetamide

2-(azepan-1-yl)-N-[(3-nitrophenyl)methylideneamino]-2-oxoacetamide (PubChem CID 2256302) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[(3-nitrophenyl)methylideneamino]-2-oxoacetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[(3-nitrophenyl)methylideneamino]-2-oxoacetamide
PubChem CID2256302
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name2-(azepan-1-yl)-N-[(3-nitrophenyl)methylideneamino]-2-oxoacetamide
SMILESO=C(NN=Cc1cccc([N+](=O)[O-])c1)C(=O)N1CCCCCC1
InChIInChI=1S/C15H18N4O4/c20-14(15(21)18-8-3-1-2-4-9-18)17-16-11-12-6-5-7-13(10-12)19(22)23/h5-7,10-11H,1-4,8-9H2,(H,17,20)
InChIKeyNNWNKVYDBMMJBS-UHFFFAOYSA-N
XLogP1.45
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(3-hydroxyphenyl)methylideneamino]-2-oxo-2-piperidin-1-ylacetamide
CID 94833488
N-[(E)-(3-chlorophenyl)methylideneamino]-2-oxo-2-piperidin-1-ylacetamide
CID 5335973
N-[(3-nitrophenyl)methylideneamino]piperidin-1-amine
CID 67120811
N-[(E)-(3-nitrophenyl)methylideneamino]cyclopentanecarboxamide
CID 139230612
N-[(Z)-(3-nitrophenyl)methylideneamino]cyclopropanecarboxamide
CID 5420088
1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 6280519
N-[(3-nitrophenyl)methylideneamino]-N'-[(Z)-(3-nitrophenyl)methylideneamino]pentanediamide
CID 5380788
N'-[(Z)-(3-nitrophenyl)methylideneamino]-N-prop-2-enyloxamide
CID 40531263
N-(2,6-dimethylphenyl)-N'-[(Z)-(3-nitrophenyl)methylideneamino]oxamide
CID 8898610
N-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide
CID 4925009
N-[(E)-(4-fluorophenyl)methylideneamino]-2-oxo-2-piperidin-1-ylacetamide
CID 5333343
[(3-nitrophenyl)methylideneamino]carbamodithioic acid
CID 1275156

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[(3-nitrophenyl)methylideneamino]-2-oxoacetamide?
The IUPAC name of 2-(azepan-1-yl)-N-[(3-nitrophenyl)methylideneamino]-2-oxoacetamide (CID 2256302) is 2-(azepan-1-yl)-N-[(3-nitrophenyl)methylideneamino]-2-oxoacetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[(3-nitrophenyl)methylideneamino]-2-oxoacetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[(3-nitrophenyl)methylideneamino]-2-oxoacetamide is O=C(NN=Cc1cccc([N+](=O)[O-])c1)C(=O)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-N-[(3-nitrophenyl)methylideneamino]-2-oxoacetamide?
The InChIKey is NNWNKVYDBMMJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c20-14(15(21)18-8-3-1-2-4-9-18)17-16-11-12-6-5-7-13(10-12)19(22)23/h5-7,10-11H,1-4,8-9H2,(H,17,20).
What are the key properties of 2-(azepan-1-yl)-N-[(3-nitrophenyl)methylideneamino]-2-oxoacetamide?
2-(azepan-1-yl)-N-[(3-nitrophenyl)methylideneamino]-2-oxoacetamide has a molecular weight of 318.33 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[(3-nitrophenyl)methylideneamino]-2-oxoacetamide is sourced from PubChem (CID 2256302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).