[6-hydroxy-5-methyl-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamic acid

C13H15N3O5 — CID 67130772

IUPAC[6-hydroxy-5-methyl-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamic acid
SMILESCC1CC(c2ccncc2[N+](=O)[O-])=CC(NC(=O)O)C1O
InChIInChI=1S/C13H15N3O5/c1-7-4-8(5-10(12(7)17)15-13(18)19)9-2-3-14-6-11(9)16(20)21/h2-3,5-7,10,12,15,17H,4H2,1H3,(H,18,19)
InChIKeyHGWHLCHWWIDTPP-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.41
Rot. Bonds3

About [6-hydroxy-5-methyl-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamic acid

[6-hydroxy-5-methyl-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamic acid (PubChem CID 67130772) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is [6-hydroxy-5-methyl-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamic acid.

Molecular Properties

Compound Name[6-hydroxy-5-methyl-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamic acid
PubChem CID67130772
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name[6-hydroxy-5-methyl-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamic acid
SMILESCC1CC(c2ccncc2[N+](=O)[O-])=CC(NC(=O)O)C1O
InChIInChI=1S/C13H15N3O5/c1-7-4-8(5-10(12(7)17)15-13(18)19)9-2-3-14-6-11(9)16(20)21/h2-3,5-7,10,12,15,17H,4H2,1H3,(H,18,19)
InChIKeyHGWHLCHWWIDTPP-UHFFFAOYSA-N
XLogP1.41
TPSA125.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 [6-hydroxy-5-methyl-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamic acid?
The IUPAC name of [6-hydroxy-5-methyl-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamic acid (CID 67130772) is [6-hydroxy-5-methyl-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamic acid.
What is the SMILES notation for [6-hydroxy-5-methyl-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamic acid?
The canonical SMILES for [6-hydroxy-5-methyl-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamic acid is CC1CC(c2ccncc2[N+](=O)[O-])=CC(NC(=O)O)C1O.
What is the InChIKey of [6-hydroxy-5-methyl-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamic acid?
The InChIKey is HGWHLCHWWIDTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-7-4-8(5-10(12(7)17)15-13(18)19)9-2-3-14-6-11(9)16(20)21/h2-3,5-7,10,12,15,17H,4H2,1H3,(H,18,19).
What are the key properties of [6-hydroxy-5-methyl-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamic acid?
[6-hydroxy-5-methyl-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamic acid has a molecular weight of 293.28 g/mol, XLogP of 1.41, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-5-methyl-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamic acid is sourced from PubChem (CID 67130772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).