3-[(2-methoxy-4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H16N2O6 — CID 2834872

IUPAC3-[(2-methoxy-4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C16H16N2O6/c1-24-12-7-10(18(22)23)4-5-11(12)17-15(19)13-8-2-3-9(6-8)14(13)16(20)21/h2-5,7-9,13-14H,6H2,1H3,(H,17,19)(H,20,21)
InChIKeyJNHXLWWYDPFNKR-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.06
Rot. Bonds5

About 3-[(2-methoxy-4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(2-methoxy-4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 2834872) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is 3-[(2-methoxy-4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methoxy-4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID2834872
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name3-[(2-methoxy-4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C16H16N2O6/c1-24-12-7-10(18(22)23)4-5-11(12)17-15(19)13-8-2-3-9(6-8)14(13)16(20)21/h2-5,7-9,13-14H,6H2,1H3,(H,17,19)(H,20,21)
InChIKeyJNHXLWWYDPFNKR-UHFFFAOYSA-N
XLogP2.06
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.06
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(2-methoxy-4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 2834872) is 3-[(2-methoxy-4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methoxy-4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(2-methoxy-4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COc1cc([N+](=O)[O-])ccc1NC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-[(2-methoxy-4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is JNHXLWWYDPFNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c1-24-12-7-10(18(22)23)4-5-11(12)17-15(19)13-8-2-3-9(6-8)14(13)16(20)21/h2-5,7-9,13-14H,6H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 3-[(2-methoxy-4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(2-methoxy-4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 332.31 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 2834872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).