(1S,3R,6S,7R)-6,7-dimethyl-N'-(4-nitrophenyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carbohydrazide

C17H21N3O4 — CID 98383216

IUPAC(1S,3R,6S,7R)-6,7-dimethyl-N'-(4-nitrophenyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carbohydrazide
SMILESC[C@]12CC[C@H]3C[C@@]1(C(=O)NNc1ccc([N+](=O)[O-])cc1)OC[C@@]32C
InChIInChI=1S/C17H21N3O4/c1-15-10-24-17(9-11(15)7-8-16(15,17)2)14(21)19-18-12-3-5-13(6-4-12)20(22)23/h3-6,11,18H,7-10H2,1-2H3,(H,19,21)/t11-,15-,16+,17-/m0/s1
InChIKeyJXPWGQRXSSSLGE-UQCMEYCASA-N
MW331.37 g/mol
LogP2.63
Rot. Bonds4

About (1S,3R,6S,7R)-6,7-dimethyl-N'-(4-nitrophenyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carbohydrazide

(1S,3R,6S,7R)-6,7-dimethyl-N'-(4-nitrophenyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carbohydrazide (PubChem CID 98383216) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is (1S,3R,6S,7R)-6,7-dimethyl-N'-(4-nitrophenyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carbohydrazide.

Molecular Properties

Compound Name(1S,3R,6S,7R)-6,7-dimethyl-N'-(4-nitrophenyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carbohydrazide
PubChem CID98383216
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name(1S,3R,6S,7R)-6,7-dimethyl-N'-(4-nitrophenyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carbohydrazide
SMILESC[C@]12CC[C@H]3C[C@@]1(C(=O)NNc1ccc([N+](=O)[O-])cc1)OC[C@@]32C
InChIInChI=1S/C17H21N3O4/c1-15-10-24-17(9-11(15)7-8-16(15,17)2)14(21)19-18-12-3-5-13(6-4-12)20(22)23/h3-6,11,18H,7-10H2,1-2H3,(H,19,21)/t11-,15-,16+,17-/m0/s1
InChIKeyJXPWGQRXSSSLGE-UQCMEYCASA-N
XLogP2.63
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.63
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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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,7R)-6,7-dimethyl-N'-(4-nitrophenyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carbohydrazide?
The IUPAC name of (1S,3R,6S,7R)-6,7-dimethyl-N'-(4-nitrophenyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carbohydrazide (CID 98383216) is (1S,3R,6S,7R)-6,7-dimethyl-N'-(4-nitrophenyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carbohydrazide.
What is the SMILES notation for (1S,3R,6S,7R)-6,7-dimethyl-N'-(4-nitrophenyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carbohydrazide?
The canonical SMILES for (1S,3R,6S,7R)-6,7-dimethyl-N'-(4-nitrophenyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carbohydrazide is C[C@]12CC[C@H]3C[C@@]1(C(=O)NNc1ccc([N+](=O)[O-])cc1)OC[C@@]32C.
What is the InChIKey of (1S,3R,6S,7R)-6,7-dimethyl-N'-(4-nitrophenyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carbohydrazide?
The InChIKey is JXPWGQRXSSSLGE-UQCMEYCASA-N. The full InChI is InChI=1S/C17H21N3O4/c1-15-10-24-17(9-11(15)7-8-16(15,17)2)14(21)19-18-12-3-5-13(6-4-12)20(22)23/h3-6,11,18H,7-10H2,1-2H3,(H,19,21)/t11-,15-,16+,17-/m0/s1.
What are the key properties of (1S,3R,6S,7R)-6,7-dimethyl-N'-(4-nitrophenyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carbohydrazide?
(1S,3R,6S,7R)-6,7-dimethyl-N'-(4-nitrophenyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carbohydrazide has a molecular weight of 331.37 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,7R)-6,7-dimethyl-N'-(4-nitrophenyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carbohydrazide is sourced from PubChem (CID 98383216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).