(1S,6S)-3,4-dimethyl-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

C16H17N2O5- — CID 7310023

IUPAC(1S,6S)-3,4-dimethyl-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCC1=C(C)C[C@H](C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](C(=O)[O-])C1
InChIInChI=1S/C16H18N2O5/c1-9-6-13(14(16(20)21)7-10(9)2)15(19)17-11-4-3-5-12(8-11)18(22)23/h3-5,8,13-14H,6-7H2,1-2H3,(H,17,19)(H,20,21)/p-1/t13-,14-/m0/s1
InChIKeyGILTVGMGRNATNP-KBPBESRZSA-M
MW317.32 g/mol
LogP1.65
Rot. Bonds4

About (1S,6S)-3,4-dimethyl-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

(1S,6S)-3,4-dimethyl-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 7310023) has the molecular formula C16H17N2O5- and a molecular weight of 317.32 g/mol. Its IUPAC name is (1S,6S)-3,4-dimethyl-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6S)-3,4-dimethyl-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID7310023
Molecular FormulaC16H17N2O5-
Molecular Weight317.32 g/mol
Exact Mass317.11
IUPAC Name(1S,6S)-3,4-dimethyl-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCC1=C(C)C[C@H](C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](C(=O)[O-])C1
InChIInChI=1S/C16H18N2O5/c1-9-6-13(14(16(20)21)7-10(9)2)15(19)17-11-4-3-5-12(8-11)18(22)23/h3-5,8,13-14H,6-7H2,1-2H3,(H,17,19)(H,20,21)/p-1/t13-,14-/m0/s1
InChIKeyGILTVGMGRNATNP-KBPBESRZSA-M
XLogP1.65
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

3,4-dimethyl-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4744774
6-[(3-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 4744744
(1S,6S)-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 776384
4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-N-(3-nitrophenyl)benzamide
CID 38763493
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
1-acetyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 35345514
4,4-dimethyl-N-(3-nitrophenyl)-2,6-dioxocyclohexane-1-carboxamide
CID 51105881
trans-(1R,2R)-2-(3,5-dichlorophenyl)-N-(3-nitrophenyl)cyclopropane-1-carboxamide
CID 96564704
(1R,2R,4S)-N-(3-nitrophenyl)bicyclo[2.2.2]oct-5-ene-2-carboxamide
CID 98514185
(1R,2S,4S)-N-(3-nitrophenyl)bicyclo[2.2.2]oct-5-ene-2-carboxamide
CID 98514187
(1R,4Z,8R)-N-(3-nitrophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5390129
(1S,6S)-4-methyl-6-[(4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7349040

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-3,4-dimethyl-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6S)-3,4-dimethyl-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (CID 7310023) is (1S,6S)-3,4-dimethyl-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6S)-3,4-dimethyl-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6S)-3,4-dimethyl-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is CC1=C(C)C[C@H](C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](C(=O)[O-])C1.
What is the InChIKey of (1S,6S)-3,4-dimethyl-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is GILTVGMGRNATNP-KBPBESRZSA-M. The full InChI is InChI=1S/C16H18N2O5/c1-9-6-13(14(16(20)21)7-10(9)2)15(19)17-11-4-3-5-12(8-11)18(22)23/h3-5,8,13-14H,6-7H2,1-2H3,(H,17,19)(H,20,21)/p-1/t13-,14-/m0/s1.
What are the key properties of (1S,6S)-3,4-dimethyl-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
(1S,6S)-3,4-dimethyl-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 317.32 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-3,4-dimethyl-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7310023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).