(2S,3R)-3-[[2-(chloroamino)-3H-benzimidazol-5-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H15ClN4O3 — CID 118600860

IUPAC(2S,3R)-3-[[2-(chloroamino)-3H-benzimidazol-5-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(Nc1ccc2nc(NCl)[nH]c2c1)[C@@H]1C2C=CC(C2)[C@@H]1C(=O)O
InChIInChI=1S/C16H15ClN4O3/c17-21-16-19-10-4-3-9(6-11(10)20-16)18-14(22)12-7-1-2-8(5-7)13(12)15(23)24/h1-4,6-8,12-13H,5H2,(H,18,22)(H,23,24)(H2,19,20,21)/t7?,8?,12-,13+/m1/s1
InChIKeyHLNHBDCAOASDAO-DUFLHGBCSA-N
MW346.77 g/mol
LogP2.59
Rot. Bonds4

About (2S,3R)-3-[[2-(chloroamino)-3H-benzimidazol-5-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(2S,3R)-3-[[2-(chloroamino)-3H-benzimidazol-5-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 118600860) has the molecular formula C16H15ClN4O3 and a molecular weight of 346.77 g/mol. Its IUPAC name is (2S,3R)-3-[[2-(chloroamino)-3H-benzimidazol-5-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[[2-(chloroamino)-3H-benzimidazol-5-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID118600860
Molecular FormulaC16H15ClN4O3
Molecular Weight346.77 g/mol
Exact Mass346.08
IUPAC Name(2S,3R)-3-[[2-(chloroamino)-3H-benzimidazol-5-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(Nc1ccc2nc(NCl)[nH]c2c1)[C@@H]1C2C=CC(C2)[C@@H]1C(=O)O
InChIInChI=1S/C16H15ClN4O3/c17-21-16-19-10-4-3-9(6-11(10)20-16)18-14(22)12-7-1-2-8(5-7)13(12)15(23)24/h1-4,6-8,12-13H,5H2,(H,18,22)(H,23,24)(H2,19,20,21)/t7?,8?,12-,13+/m1/s1
InChIKeyHLNHBDCAOASDAO-DUFLHGBCSA-N
XLogP2.59
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[2-(chloroamino)-3H-benzimidazol-5-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[[2-(chloroamino)-3H-benzimidazol-5-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 118600860) is (2S,3R)-3-[[2-(chloroamino)-3H-benzimidazol-5-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[[2-(chloroamino)-3H-benzimidazol-5-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[[2-(chloroamino)-3H-benzimidazol-5-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(Nc1ccc2nc(NCl)[nH]c2c1)[C@@H]1C2C=CC(C2)[C@@H]1C(=O)O.
What is the InChIKey of (2S,3R)-3-[[2-(chloroamino)-3H-benzimidazol-5-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is HLNHBDCAOASDAO-DUFLHGBCSA-N. The full InChI is InChI=1S/C16H15ClN4O3/c17-21-16-19-10-4-3-9(6-11(10)20-16)18-14(22)12-7-1-2-8(5-7)13(12)15(23)24/h1-4,6-8,12-13H,5H2,(H,18,22)(H,23,24)(H2,19,20,21)/t7?,8?,12-,13+/m1/s1.
What are the key properties of (2S,3R)-3-[[2-(chloroamino)-3H-benzimidazol-5-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(2S,3R)-3-[[2-(chloroamino)-3H-benzimidazol-5-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 346.77 g/mol, XLogP of 2.59, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[[2-(chloroamino)-3H-benzimidazol-5-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 118600860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).