cis-(1S,3R)-3-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid

C15H17NO5 — CID 53471384

IUPACcis-(1S,3R)-3-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESO=C(C[C@@H]1CCC[C@H](C(=O)O)C1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H17NO5/c17-14(12-6-1-2-7-13(12)16(20)21)9-10-4-3-5-11(8-10)15(18)19/h1-2,6-7,10-11H,3-5,8-9H2,(H,18,19)/t10-,11+/m1/s1
InChIKeyFEWDUDHZWVICKS-MNOVXSKESA-N
MW291.30 g/mol
LogP3.06
Rot. Bonds5

About cis-(1S,3R)-3-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid

cis-(1S,3R)-3-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 53471384) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is cis-(1S,3R)-3-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID53471384
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Namecis-(1S,3R)-3-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESO=C(C[C@@H]1CCC[C@H](C(=O)O)C1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H17NO5/c17-14(12-6-1-2-7-13(12)16(20)21)9-10-4-3-5-11(8-10)15(18)19/h1-2,6-7,10-11H,3-5,8-9H2,(H,18,19)/t10-,11+/m1/s1
InChIKeyFEWDUDHZWVICKS-MNOVXSKESA-N
XLogP3.06
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 cis-(1S,3R)-3-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 53471384) is cis-(1S,3R)-3-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid is O=C(C[C@@H]1CCC[C@H](C(=O)O)C1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of cis-(1S,3R)-3-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is FEWDUDHZWVICKS-MNOVXSKESA-N. The full InChI is InChI=1S/C15H17NO5/c17-14(12-6-1-2-7-13(12)16(20)21)9-10-4-3-5-11(8-10)15(18)19/h1-2,6-7,10-11H,3-5,8-9H2,(H,18,19)/t10-,11+/m1/s1.
What are the key properties of cis-(1S,3R)-3-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid?
cis-(1S,3R)-3-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 291.30 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 53471384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).