(1R,6S)-6-[(E)-2-nitro-3-phenylprop-2-enoxy]carbonylcyclohex-3-ene-1-carboxylic acid

C17H17NO6 — CID 122203802

IUPAC(1R,6S)-6-[(E)-2-nitro-3-phenylprop-2-enoxy]carbonylcyclohex-3-ene-1-carboxylic acid
SMILESO=C(OC/C(=C\c1ccccc1)[N+](=O)[O-])[C@H]1CC=CC[C@H]1C(=O)O
InChIInChI=1S/C17H17NO6/c19-16(20)14-8-4-5-9-15(14)17(21)24-11-13(18(22)23)10-12-6-2-1-3-7-12/h1-7,10,14-15H,8-9,11H2,(H,19,20)/b13-10+/t14-,15+/m1/s1
InChIKeyJYTZERXPEKYHES-XGWPRKDGSA-N
MW331.32 g/mol
LogP2.51
Rot. Bonds6

About (1R,6S)-6-[(E)-2-nitro-3-phenylprop-2-enoxy]carbonylcyclohex-3-ene-1-carboxylic acid

(1R,6S)-6-[(E)-2-nitro-3-phenylprop-2-enoxy]carbonylcyclohex-3-ene-1-carboxylic acid (PubChem CID 122203802) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is (1R,6S)-6-[(E)-2-nitro-3-phenylprop-2-enoxy]carbonylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-[(E)-2-nitro-3-phenylprop-2-enoxy]carbonylcyclohex-3-ene-1-carboxylic acid
PubChem CID122203802
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name(1R,6S)-6-[(E)-2-nitro-3-phenylprop-2-enoxy]carbonylcyclohex-3-ene-1-carboxylic acid
SMILESO=C(OC/C(=C\c1ccccc1)[N+](=O)[O-])[C@H]1CC=CC[C@H]1C(=O)O
InChIInChI=1S/C17H17NO6/c19-16(20)14-8-4-5-9-15(14)17(21)24-11-13(18(22)23)10-12-6-2-1-3-7-12/h1-7,10,14-15H,8-9,11H2,(H,19,20)/b13-10+/t14-,15+/m1/s1
InChIKeyJYTZERXPEKYHES-XGWPRKDGSA-N
XLogP2.51
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.51
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

(1R,6R)-6-(2,3,3-trichloroprop-2-enoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 747382
(1S,6S)-6-(2,3,3-trichloroprop-2-enoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 747385
(1S,6R)-6-(2,3,3-trichloroprop-2-enoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 747380
[(E)-3-(4-bromophenyl)-2-nitroprop-2-enyl] acetate
CID 121220146
[(Z)-2-nitro-3-(2-nitrophenyl)prop-2-enyl] acetate
CID 6443322
6-[3-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid
CID 20841611
[(E)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]benzene
CID 71712705
CID 164999747
CID 164999747
(Z)-2-nitro-1-phenylhept-1-en-3-one
CID 88769843
phenacyl 2-nitrocyclopropane-1-carboxylate
CID 55728545
(1S,6S)-6-[(1S)-1-(3-nitrophenyl)ethoxy]carbonylcyclohex-3-ene-1-carboxylic acid
CID 40558460
(1R,6S)-6-[(2,3-dimethoxyphenyl)methoxycarbonyl]cyclohex-3-ene-1-carboxylic acid
CID 40542924

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-[(E)-2-nitro-3-phenylprop-2-enoxy]carbonylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-[(E)-2-nitro-3-phenylprop-2-enoxy]carbonylcyclohex-3-ene-1-carboxylic acid (CID 122203802) is (1R,6S)-6-[(E)-2-nitro-3-phenylprop-2-enoxy]carbonylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-[(E)-2-nitro-3-phenylprop-2-enoxy]carbonylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-[(E)-2-nitro-3-phenylprop-2-enoxy]carbonylcyclohex-3-ene-1-carboxylic acid is O=C(OC/C(=C\c1ccccc1)[N+](=O)[O-])[C@H]1CC=CC[C@H]1C(=O)O.
What is the InChIKey of (1R,6S)-6-[(E)-2-nitro-3-phenylprop-2-enoxy]carbonylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is JYTZERXPEKYHES-XGWPRKDGSA-N. The full InChI is InChI=1S/C17H17NO6/c19-16(20)14-8-4-5-9-15(14)17(21)24-11-13(18(22)23)10-12-6-2-1-3-7-12/h1-7,10,14-15H,8-9,11H2,(H,19,20)/b13-10+/t14-,15+/m1/s1.
What are the key properties of (1R,6S)-6-[(E)-2-nitro-3-phenylprop-2-enoxy]carbonylcyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-[(E)-2-nitro-3-phenylprop-2-enoxy]carbonylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 331.32 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-[(E)-2-nitro-3-phenylprop-2-enoxy]carbonylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 122203802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).