(1S,6S)-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C14H14N2O5 — CID 776384

IUPAC(1S,6S)-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O5/c17-13(11-6-1-2-7-12(11)14(18)19)15-9-4-3-5-10(8-9)16(20)21/h1-5,8,11-12H,6-7H2,(H,15,17)(H,18,19)/t11-,12-/m0/s1
InChIKeyRQDJQZJFPQXPPH-RYUDHWBXSA-N
MW290.28 g/mol
LogP2.20
Rot. Bonds4

About (1S,6S)-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 776384) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is (1S,6S)-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID776384
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name(1S,6S)-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O5/c17-13(11-6-1-2-7-12(11)14(18)19)15-9-4-3-5-10(8-9)16(20)21/h1-5,8,11-12H,6-7H2,(H,15,17)(H,18,19)/t11-,12-/m0/s1
InChIKeyRQDJQZJFPQXPPH-RYUDHWBXSA-N
XLogP2.20
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.20
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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Related Compounds

(1R,6R)-6-[(2-chloro-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 897870
6-[(2-methyl-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45331123
(1S,6S)-3,4-dimethyl-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7310023
3,4-dimethyl-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4744774
trans-(1R,2R)-2-(3,5-dichlorophenyl)-N-(3-nitrophenyl)cyclopropane-1-carboxamide
CID 96564704
(1R,4Z,8R)-N-(3-nitrophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5390129
4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-N-(3-nitrophenyl)benzamide
CID 38763493
(15S,16S)-16-[(3-nitrophenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 6990180
(1S,4Z,8E,12R)-N-(3-nitrophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 7719959
6-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 42924442
(1R,2S,4S)-N-(3-nitrophenyl)bicyclo[2.2.2]oct-5-ene-2-carboxamide
CID 98514187
(1R,2R,4S)-N-(3-nitrophenyl)bicyclo[2.2.2]oct-5-ene-2-carboxamide
CID 98514185

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 776384) is (1S,6S)-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (1S,6S)-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is RQDJQZJFPQXPPH-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H14N2O5/c17-13(11-6-1-2-7-12(11)14(18)19)15-9-4-3-5-10(8-9)16(20)21/h1-5,8,11-12H,6-7H2,(H,15,17)(H,18,19)/t11-,12-/m0/s1.
What are the key properties of (1S,6S)-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 290.28 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 776384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).