[(1,4-dichloro-4,5-dihydroimidazol-2-yl)amino] benzoate

C10H9Cl2N3O2 — CID 91257729

IUPAC[(1,4-dichloro-4,5-dihydroimidazol-2-yl)amino] benzoate
SMILESO=C(ONC1=NC(Cl)CN1Cl)c1ccccc1
InChIInChI=1S/C10H9Cl2N3O2/c11-8-6-15(12)10(13-8)14-17-9(16)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)
InChIKeySWROPLFDCXDQRC-UHFFFAOYSA-N
MW274.11 g/mol
LogP1.74
Rot. Bonds1

About [(1,4-dichloro-4,5-dihydroimidazol-2-yl)amino] benzoate

[(1,4-dichloro-4,5-dihydroimidazol-2-yl)amino] benzoate (PubChem CID 91257729) has the molecular formula C10H9Cl2N3O2 and a molecular weight of 274.11 g/mol. Its IUPAC name is [(1,4-dichloro-4,5-dihydroimidazol-2-yl)amino] benzoate.

Molecular Properties

Compound Name[(1,4-dichloro-4,5-dihydroimidazol-2-yl)amino] benzoate
PubChem CID91257729
Molecular FormulaC10H9Cl2N3O2
Molecular Weight274.11 g/mol
Exact Mass273.01
IUPAC Name[(1,4-dichloro-4,5-dihydroimidazol-2-yl)amino] benzoate
SMILESO=C(ONC1=NC(Cl)CN1Cl)c1ccccc1
InChIInChI=1S/C10H9Cl2N3O2/c11-8-6-15(12)10(13-8)14-17-9(16)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)
InChIKeySWROPLFDCXDQRC-UHFFFAOYSA-N
XLogP1.74
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Imidazoline benzoate
CID 18961684
(4,5-dihydro-1H-imidazol-2-ylamino) benzoate
CID 11593667
(1,4,5,6-Tetrahydropyrimidin-2-ylamino) benzoate
CID 57180945
4,5-Dihydroimidazol-1-yl 3-methylbenzoate
CID 67903943
(1-Oxido-4,5-dihydroimidazol-1-ium-1-yl) benzoate
CID 88504999
4,5-dihydro-1H-imidazol-1-ium benzoate
CID 161377971
benzoic acid;chloromethane;4,5-dihydro-1H-imidazole
CID 175209708
4,5-Dihydroimidazol-1-yl 4-methylbenzoate
CID 175533051

Frequently Asked Questions

What is the IUPAC name of [(1,4-dichloro-4,5-dihydroimidazol-2-yl)amino] benzoate?
The IUPAC name of [(1,4-dichloro-4,5-dihydroimidazol-2-yl)amino] benzoate (CID 91257729) is [(1,4-dichloro-4,5-dihydroimidazol-2-yl)amino] benzoate.
What is the SMILES notation for [(1,4-dichloro-4,5-dihydroimidazol-2-yl)amino] benzoate?
The canonical SMILES for [(1,4-dichloro-4,5-dihydroimidazol-2-yl)amino] benzoate is O=C(ONC1=NC(Cl)CN1Cl)c1ccccc1.
What is the InChIKey of [(1,4-dichloro-4,5-dihydroimidazol-2-yl)amino] benzoate?
The InChIKey is SWROPLFDCXDQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2N3O2/c11-8-6-15(12)10(13-8)14-17-9(16)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14).
What are the key properties of [(1,4-dichloro-4,5-dihydroimidazol-2-yl)amino] benzoate?
[(1,4-dichloro-4,5-dihydroimidazol-2-yl)amino] benzoate has a molecular weight of 274.11 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1,4-dichloro-4,5-dihydroimidazol-2-yl)amino] benzoate is sourced from PubChem (CID 91257729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).