(1R,4S)-4,7,7-trimethyl-2,3-dioxo-N'-phenylbicyclo[2.2.1]heptane-1-carbohydrazide

C17H20N2O3 — CID 98142894

IUPAC(1R,4S)-4,7,7-trimethyl-2,3-dioxo-N'-phenylbicyclo[2.2.1]heptane-1-carbohydrazide
SMILESCC1(C)[C@]2(C(=O)NNc3ccccc3)CC[C@]1(C)C(=O)C2=O
InChIInChI=1S/C17H20N2O3/c1-15(2)16(3)9-10-17(15,13(21)12(16)20)14(22)19-18-11-7-5-4-6-8-11/h4-8,18H,9-10H2,1-3H3,(H,19,22)/t16-,17-/m1/s1
InChIKeyMWKOPWFJYCNEMT-IAGOWNOFSA-N
MW300.36 g/mol
LogP2.09
Rot. Bonds3

About (1R,4S)-4,7,7-trimethyl-2,3-dioxo-N'-phenylbicyclo[2.2.1]heptane-1-carbohydrazide

(1R,4S)-4,7,7-trimethyl-2,3-dioxo-N'-phenylbicyclo[2.2.1]heptane-1-carbohydrazide (PubChem CID 98142894) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is (1R,4S)-4,7,7-trimethyl-2,3-dioxo-N'-phenylbicyclo[2.2.1]heptane-1-carbohydrazide.

Molecular Properties

Compound Name(1R,4S)-4,7,7-trimethyl-2,3-dioxo-N'-phenylbicyclo[2.2.1]heptane-1-carbohydrazide
PubChem CID98142894
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name(1R,4S)-4,7,7-trimethyl-2,3-dioxo-N'-phenylbicyclo[2.2.1]heptane-1-carbohydrazide
SMILESCC1(C)[C@]2(C(=O)NNc3ccccc3)CC[C@]1(C)C(=O)C2=O
InChIInChI=1S/C17H20N2O3/c1-15(2)16(3)9-10-17(15,13(21)12(16)20)14(22)19-18-11-7-5-4-6-8-11/h4-8,18H,9-10H2,1-3H3,(H,19,22)/t16-,17-/m1/s1
InChIKeyMWKOPWFJYCNEMT-IAGOWNOFSA-N
XLogP2.09
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_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 (1R,4S)-4,7,7-trimethyl-2,3-dioxo-N'-phenylbicyclo[2.2.1]heptane-1-carbohydrazide?
The IUPAC name of (1R,4S)-4,7,7-trimethyl-2,3-dioxo-N'-phenylbicyclo[2.2.1]heptane-1-carbohydrazide (CID 98142894) is (1R,4S)-4,7,7-trimethyl-2,3-dioxo-N'-phenylbicyclo[2.2.1]heptane-1-carbohydrazide.
What is the SMILES notation for (1R,4S)-4,7,7-trimethyl-2,3-dioxo-N'-phenylbicyclo[2.2.1]heptane-1-carbohydrazide?
The canonical SMILES for (1R,4S)-4,7,7-trimethyl-2,3-dioxo-N'-phenylbicyclo[2.2.1]heptane-1-carbohydrazide is CC1(C)[C@]2(C(=O)NNc3ccccc3)CC[C@]1(C)C(=O)C2=O.
What is the InChIKey of (1R,4S)-4,7,7-trimethyl-2,3-dioxo-N'-phenylbicyclo[2.2.1]heptane-1-carbohydrazide?
The InChIKey is MWKOPWFJYCNEMT-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-15(2)16(3)9-10-17(15,13(21)12(16)20)14(22)19-18-11-7-5-4-6-8-11/h4-8,18H,9-10H2,1-3H3,(H,19,22)/t16-,17-/m1/s1.
What are the key properties of (1R,4S)-4,7,7-trimethyl-2,3-dioxo-N'-phenylbicyclo[2.2.1]heptane-1-carbohydrazide?
(1R,4S)-4,7,7-trimethyl-2,3-dioxo-N'-phenylbicyclo[2.2.1]heptane-1-carbohydrazide has a molecular weight of 300.36 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-4,7,7-trimethyl-2,3-dioxo-N'-phenylbicyclo[2.2.1]heptane-1-carbohydrazide is sourced from PubChem (CID 98142894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).