7,7-dimethyl-N'-(2-nitrobenzoyl)-2-oxobicyclo[2.2.1]heptane-1-carbohydrazide

C17H19N3O5 — CID 18834279

IUPAC7,7-dimethyl-N'-(2-nitrobenzoyl)-2-oxobicyclo[2.2.1]heptane-1-carbohydrazide
SMILESCC1(C)C2CCC1(C(=O)NNC(=O)c1ccccc1[N+](=O)[O-])C(=O)C2
InChIInChI=1S/C17H19N3O5/c1-16(2)10-7-8-17(16,13(21)9-10)15(23)19-18-14(22)11-5-3-4-6-12(11)20(24)25/h3-6,10H,7-9H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyXTLDCFRQIZXPMX-UHFFFAOYSA-N
MW345.36 g/mol
LogP1.75
Rot. Bonds3

About 7,7-dimethyl-N'-(2-nitrobenzoyl)-2-oxobicyclo[2.2.1]heptane-1-carbohydrazide

7,7-dimethyl-N'-(2-nitrobenzoyl)-2-oxobicyclo[2.2.1]heptane-1-carbohydrazide (PubChem CID 18834279) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is 7,7-dimethyl-N'-(2-nitrobenzoyl)-2-oxobicyclo[2.2.1]heptane-1-carbohydrazide.

Molecular Properties

Compound Name7,7-dimethyl-N'-(2-nitrobenzoyl)-2-oxobicyclo[2.2.1]heptane-1-carbohydrazide
PubChem CID18834279
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name7,7-dimethyl-N'-(2-nitrobenzoyl)-2-oxobicyclo[2.2.1]heptane-1-carbohydrazide
SMILESCC1(C)C2CCC1(C(=O)NNC(=O)c1ccccc1[N+](=O)[O-])C(=O)C2
InChIInChI=1S/C17H19N3O5/c1-16(2)10-7-8-17(16,13(21)9-10)15(23)19-18-14(22)11-5-3-4-6-12(11)20(24)25/h3-6,10H,7-9H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyXTLDCFRQIZXPMX-UHFFFAOYSA-N
XLogP1.75
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

cis-(1S,3S)-1,2,2-trimethyl-3-[[(2-nitrobenzoyl)amino]carbamoyl]cyclopentane-1-carboxylic acid
CID 30105563
[(2-nitrobenzoyl)amino]urea
CID 61061190
7,7-dimethyl-1-(1-nitro-2-phenylethenyl)bicyclo[2.2.1]heptan-2-one
CID 54240534
[(2-nitrobenzoyl)amino]thiourea
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N'-tert-butyl-2-nitrobenzohydrazide
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CID 5121277
2-nitro-N'-(2-phenylcyclopropanecarbonyl)benzohydrazide
CID 3098905
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
N'-(2-nitrobenzoyl)thiophene-2-carbohydrazide
CID 3108599
N-[2-[2-(2-nitrobenzoyl)hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide
CID 4925375
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CID 3127347

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-N'-(2-nitrobenzoyl)-2-oxobicyclo[2.2.1]heptane-1-carbohydrazide?
The IUPAC name of 7,7-dimethyl-N'-(2-nitrobenzoyl)-2-oxobicyclo[2.2.1]heptane-1-carbohydrazide (CID 18834279) is 7,7-dimethyl-N'-(2-nitrobenzoyl)-2-oxobicyclo[2.2.1]heptane-1-carbohydrazide.
What is the SMILES notation for 7,7-dimethyl-N'-(2-nitrobenzoyl)-2-oxobicyclo[2.2.1]heptane-1-carbohydrazide?
The canonical SMILES for 7,7-dimethyl-N'-(2-nitrobenzoyl)-2-oxobicyclo[2.2.1]heptane-1-carbohydrazide is CC1(C)C2CCC1(C(=O)NNC(=O)c1ccccc1[N+](=O)[O-])C(=O)C2.
What is the InChIKey of 7,7-dimethyl-N'-(2-nitrobenzoyl)-2-oxobicyclo[2.2.1]heptane-1-carbohydrazide?
The InChIKey is XTLDCFRQIZXPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-16(2)10-7-8-17(16,13(21)9-10)15(23)19-18-14(22)11-5-3-4-6-12(11)20(24)25/h3-6,10H,7-9H2,1-2H3,(H,18,22)(H,19,23).
What are the key properties of 7,7-dimethyl-N'-(2-nitrobenzoyl)-2-oxobicyclo[2.2.1]heptane-1-carbohydrazide?
7,7-dimethyl-N'-(2-nitrobenzoyl)-2-oxobicyclo[2.2.1]heptane-1-carbohydrazide has a molecular weight of 345.36 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-N'-(2-nitrobenzoyl)-2-oxobicyclo[2.2.1]heptane-1-carbohydrazide is sourced from PubChem (CID 18834279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).