3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoic acid;dihydrate

C10H13Cl2N3O4 — CID 139056648

IUPAC3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoic acid;dihydrate
SMILESO.O.O=C(O)c1cc(Cl)c(NC2=NCCN2)c(Cl)c1
InChIInChI=1S/C10H9Cl2N3O2.2H2O/c11-6-3-5(9(16)17)4-7(12)8(6)15-10-13-1-2-14-10;;/h3-4H,1-2H2,(H,16,17)(H2,13,14,15);2*1H2
InChIKeyHEEKXECMSAQDOY-UHFFFAOYSA-N
MW310.14 g/mol
LogP0.41
Rot. Bonds2

About 3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoic acid;dihydrate

3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoic acid;dihydrate (PubChem CID 139056648) has the molecular formula C10H13Cl2N3O4 and a molecular weight of 310.14 g/mol. Its IUPAC name is 3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoic acid;dihydrate.

Molecular Properties

Compound Name3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoic acid;dihydrate
PubChem CID139056648
Molecular FormulaC10H13Cl2N3O4
Molecular Weight310.14 g/mol
Exact Mass309.03
IUPAC Name3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoic acid;dihydrate
SMILESO.O.O=C(O)c1cc(Cl)c(NC2=NCCN2)c(Cl)c1
InChIInChI=1S/C10H9Cl2N3O2.2H2O/c11-6-3-5(9(16)17)4-7(12)8(6)15-10-13-1-2-14-10;;/h3-4H,1-2H2,(H,16,17)(H2,13,14,15);2*1H2
InChIKeyHEEKXECMSAQDOY-UHFFFAOYSA-N
XLogP0.41
TPSA136.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.14
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)anilino]methyl]benzoic acid
CID 70532179
N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;3,4-dihydroxybenzoic acid
CID 146265325
2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine
CID 138491779
3-bromo-5-chloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)benzamide
CID 174258723
2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;bis(2,2,3,3,4,4,4-heptafluorobutanoic acid)
CID 155256122
2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;phosphoric acid
CID 155256199
1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-methyl-3-sulfanylurea
CID 88707399
1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-methyl-3-sulfanylurea;hydrochloride
CID 88707398
N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;ethanol
CID 122517146
cyclopropylmethyl 3-chloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-5-ethylbenzoate
CID 54097697
N-(2-bromo-6-chloro-4-fluorophenyl)-4,5-dihydro-1H-imidazol-2-amine
CID 107611250
3-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid
CID 21306719

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoic acid;dihydrate?
The IUPAC name of 3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoic acid;dihydrate (CID 139056648) is 3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoic acid;dihydrate.
What is the SMILES notation for 3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoic acid;dihydrate?
The canonical SMILES for 3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoic acid;dihydrate is O.O.O=C(O)c1cc(Cl)c(NC2=NCCN2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoic acid;dihydrate?
The InChIKey is HEEKXECMSAQDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2N3O2.2H2O/c11-6-3-5(9(16)17)4-7(12)8(6)15-10-13-1-2-14-10;;/h3-4H,1-2H2,(H,16,17)(H2,13,14,15);2*1H2.
What are the key properties of 3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoic acid;dihydrate?
3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoic acid;dihydrate has a molecular weight of 310.14 g/mol, XLogP of 0.41, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoic acid;dihydrate is sourced from PubChem (CID 139056648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).