(1R,6R)-6-[(2-chloro-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C14H13ClN2O5 — CID 897870

IUPAC(1R,6R)-6-[(2-chloro-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H13ClN2O5/c15-11-6-5-8(17(21)22)7-12(11)16-13(18)9-3-1-2-4-10(9)14(19)20/h1-2,5-7,9-10H,3-4H2,(H,16,18)(H,19,20)/t9-,10-/m1/s1
InChIKeyBNTBMODNVKLBDI-NXEZZACHSA-N
MW324.72 g/mol
LogP2.85
Rot. Bonds4

About (1R,6R)-6-[(2-chloro-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1R,6R)-6-[(2-chloro-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 897870) has the molecular formula C14H13ClN2O5 and a molecular weight of 324.72 g/mol. Its IUPAC name is (1R,6R)-6-[(2-chloro-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6R)-6-[(2-chloro-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID897870
Molecular FormulaC14H13ClN2O5
Molecular Weight324.72 g/mol
Exact Mass324.05
IUPAC Name(1R,6R)-6-[(2-chloro-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H13ClN2O5/c15-11-6-5-8(17(21)22)7-12(11)16-13(18)9-3-1-2-4-10(9)14(19)20/h1-2,5-7,9-10H,3-4H2,(H,16,18)(H,19,20)/t9-,10-/m1/s1
InChIKeyBNTBMODNVKLBDI-NXEZZACHSA-N
XLogP2.85
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.72
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-[(2-chloro-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6R)-6-[(2-chloro-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 897870) is (1R,6R)-6-[(2-chloro-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6R)-6-[(2-chloro-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6R)-6-[(2-chloro-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (1R,6R)-6-[(2-chloro-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is BNTBMODNVKLBDI-NXEZZACHSA-N. The full InChI is InChI=1S/C14H13ClN2O5/c15-11-6-5-8(17(21)22)7-12(11)16-13(18)9-3-1-2-4-10(9)14(19)20/h1-2,5-7,9-10H,3-4H2,(H,16,18)(H,19,20)/t9-,10-/m1/s1.
What are the key properties of (1R,6R)-6-[(2-chloro-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6R)-6-[(2-chloro-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 324.72 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-[(2-chloro-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 897870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).