3-nitro-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide

C15H18N4O5 — CID 9218965

IUPAC3-nitro-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide
SMILESO=C(CN1CCCCCC1=O)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H18N4O5/c20-13(10-18-8-3-1-2-7-14(18)21)16-17-15(22)11-5-4-6-12(9-11)19(23)24/h4-6,9H,1-3,7-8,10H2,(H,16,20)(H,17,22)
InChIKeyPQRNHDGOLXEGFF-UHFFFAOYSA-N
MW334.33 g/mol
LogP0.76
Rot. Bonds4

About 3-nitro-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide

3-nitro-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide (PubChem CID 9218965) has the molecular formula C15H18N4O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is 3-nitro-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide.

Molecular Properties

Compound Name3-nitro-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide
PubChem CID9218965
Molecular FormulaC15H18N4O5
Molecular Weight334.33 g/mol
Exact Mass334.13
IUPAC Name3-nitro-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide
SMILESO=C(CN1CCCCCC1=O)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H18N4O5/c20-13(10-18-8-3-1-2-7-14(18)21)16-17-15(22)11-5-4-6-12(9-11)19(23)24/h4-6,9H,1-3,7-8,10H2,(H,16,20)(H,17,22)
InChIKeyPQRNHDGOLXEGFF-UHFFFAOYSA-N
XLogP0.76
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 50.76
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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Related Compounds

N'-[2-(2-oxoazepan-1-yl)acetyl]-5,6,7,8-tetrahydronaphthalene-2-carbohydrazide
CID 9185791
N'-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-3-nitrobenzohydrazide
CID 8573535
N'-(2-cyclopentylsulfanylacetyl)-3-nitrobenzohydrazide
CID 8763621
4-methylsulfonyl-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide
CID 9218921
3-nitro-N-[2-oxo-2-(piperidin-1-ylamino)ethyl]benzamide
CID 9271319
4-(methoxymethyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide
CID 8623673
1-[2-(4-nitrophenyl)-2-oxoethyl]piperidin-2-one
CID 62024655
N'-(2-methoxyacetyl)-3-nitrobenzohydrazide
CID 17386589
N-[3-(azepane-1-carbonyl)phenyl]-3-nitrobenzamide
CID 26159248
N'-(3-methylbutanoyl)-3-nitrobenzohydrazide
CID 9333812
N'-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]-3-nitrobenzohydrazide
CID 27154833
5-chloro-2-fluoro-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide
CID 9093083

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide?
The IUPAC name of 3-nitro-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide (CID 9218965) is 3-nitro-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide.
What is the SMILES notation for 3-nitro-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide?
The canonical SMILES for 3-nitro-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide is O=C(CN1CCCCCC1=O)NNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide?
The InChIKey is PQRNHDGOLXEGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O5/c20-13(10-18-8-3-1-2-7-14(18)21)16-17-15(22)11-5-4-6-12(9-11)19(23)24/h4-6,9H,1-3,7-8,10H2,(H,16,20)(H,17,22).
What are the key properties of 3-nitro-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide?
3-nitro-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide has a molecular weight of 334.33 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide is sourced from PubChem (CID 9218965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).