N-(4-nitrophenyl)-5-oxo-1,4-diazepane-1-carboxamide

C12H14N4O4 — CID 60706130

IUPACN-(4-nitrophenyl)-5-oxo-1,4-diazepane-1-carboxamide
SMILESO=C1CCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCN1
InChIInChI=1S/C12H14N4O4/c17-11-5-7-15(8-6-13-11)12(18)14-9-1-3-10(4-2-9)16(19)20/h1-4H,5-8H2,(H,13,17)(H,14,18)
InChIKeyMYXBSTXKHKNPQS-UHFFFAOYSA-N
MW278.27 g/mol
LogP0.95
Rot. Bonds2

About N-(4-nitrophenyl)-5-oxo-1,4-diazepane-1-carboxamide

N-(4-nitrophenyl)-5-oxo-1,4-diazepane-1-carboxamide (PubChem CID 60706130) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is N-(4-nitrophenyl)-5-oxo-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-5-oxo-1,4-diazepane-1-carboxamide
PubChem CID60706130
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC NameN-(4-nitrophenyl)-5-oxo-1,4-diazepane-1-carboxamide
SMILESO=C1CCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCN1
InChIInChI=1S/C12H14N4O4/c17-11-5-7-15(8-6-13-11)12(18)14-9-1-3-10(4-2-9)16(19)20/h1-4H,5-8H2,(H,13,17)(H,14,18)
InChIKeyMYXBSTXKHKNPQS-UHFFFAOYSA-N
XLogP0.95
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 50.95
H-Bond Donors ≤ 52
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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Related Compounds

N-(4-nitrophenyl)piperazine-1-carboxamide
CID 22614387
N-(3-cyanophenyl)-5-oxo-1,4-diazepane-1-carboxamide
CID 60969059
2-methyl-4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 63003774
N-(4-fluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 4991386
N-(3-aminophenyl)-5-oxo-1,4-diazepane-1-carboxamide
CID 55134304
4-(hydroxymethyl)-N-(4-nitrophenyl)piperidine-1-carboxamide
CID 60958056
4-[(4-chlorophenyl)methyl]-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 17299501
N-(4-fluorophenyl)-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-carboxamide
CID 37444746
4-benzhydryl-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 2933426
N-[3-(1-hydroxyethyl)phenyl]-5-oxo-1,4-diazepane-1-carboxamide
CID 62997925
(1R,7R)-7-methyl-N-(4-nitrophenyl)-1-oxo-1,4-thiazepane-4-carboxamide
CID 124844078
4-cyclohexyl-N-(4-nitrophenyl)piperazin-4-ium-1-carboxamide
CID 7346790

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-5-oxo-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(4-nitrophenyl)-5-oxo-1,4-diazepane-1-carboxamide (CID 60706130) is N-(4-nitrophenyl)-5-oxo-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(4-nitrophenyl)-5-oxo-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(4-nitrophenyl)-5-oxo-1,4-diazepane-1-carboxamide is O=C1CCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCN1.
What is the InChIKey of N-(4-nitrophenyl)-5-oxo-1,4-diazepane-1-carboxamide?
The InChIKey is MYXBSTXKHKNPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c17-11-5-7-15(8-6-13-11)12(18)14-9-1-3-10(4-2-9)16(19)20/h1-4H,5-8H2,(H,13,17)(H,14,18).
What are the key properties of N-(4-nitrophenyl)-5-oxo-1,4-diazepane-1-carboxamide?
N-(4-nitrophenyl)-5-oxo-1,4-diazepane-1-carboxamide has a molecular weight of 278.27 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-5-oxo-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 60706130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).