3-(3-chloro-1,2-dihydroxypropyl)benzenecarboximidamide

C10H13ClN2O2 — CID 171862004

IUPAC3-(3-chloro-1,2-dihydroxypropyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C(O)C(O)CCl)c1
InChIInChI=1S/C10H13ClN2O2/c11-5-8(14)9(15)6-2-1-3-7(4-6)10(12)13/h1-4,8-9,14-15H,5H2,(H3,12,13)
InChIKeyJBGRGFSGTQBLJF-UHFFFAOYSA-N
MW228.68 g/mol
LogP0.60
Rot. Bonds4

About 3-(3-chloro-1,2-dihydroxypropyl)benzenecarboximidamide

3-(3-chloro-1,2-dihydroxypropyl)benzenecarboximidamide (PubChem CID 171862004) has the molecular formula C10H13ClN2O2 and a molecular weight of 228.68 g/mol. Its IUPAC name is 3-(3-chloro-1,2-dihydroxypropyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-(3-chloro-1,2-dihydroxypropyl)benzenecarboximidamide
PubChem CID171862004
Molecular FormulaC10H13ClN2O2
Molecular Weight228.68 g/mol
Exact Mass228.07
IUPAC Name3-(3-chloro-1,2-dihydroxypropyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C(O)C(O)CCl)c1
InChIInChI=1S/C10H13ClN2O2/c11-5-8(14)9(15)6-2-1-3-7(4-6)10(12)13/h1-4,8-9,14-15H,5H2,(H3,12,13)
InChIKeyJBGRGFSGTQBLJF-UHFFFAOYSA-N
XLogP0.60
TPSA90.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-1,2-dihydroxybutyl)benzenecarboximidamide
CID 171891979
methyl 4-(3-carbamimidoylphenyl)-3,4-dihydroxybutanoate
CID 171895560
3-(4-azido-1,2-dihydroxybutyl)benzenecarboximidamide
CID 171879435
3-(4,5-dimethylhexan-2-yl)benzenecarboximidamide
CID 142243155
3-butan-2-ylbenzenecarboximidamide
CID 129164232
3-chloro-1-[3-(dimethylamino)phenyl]propane-1,2-diol
CID 171862083
1-[3-(bromomethyl)phenyl]-3-chloropropane-1,2-diol
CID 171863101
3-(4-chlorophenyl)benzenecarboximidamide
CID 6345111
3-(3-chloro-1,2-dihydroxypropyl)benzenesulfonamide
CID 171862462
3-sulfanylbenzenecarboximidamide
CID 69159686
3-[7-(3-carbamimidoylphenyl)naphthalen-2-yl]benzenecarboximidamide
CID 10338813
3-(4-chlorobut-1-ynyl)benzenecarboximidamide
CID 170467711

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1,2-dihydroxypropyl)benzenecarboximidamide?
The IUPAC name of 3-(3-chloro-1,2-dihydroxypropyl)benzenecarboximidamide (CID 171862004) is 3-(3-chloro-1,2-dihydroxypropyl)benzenecarboximidamide.
What is the SMILES notation for 3-(3-chloro-1,2-dihydroxypropyl)benzenecarboximidamide?
The canonical SMILES for 3-(3-chloro-1,2-dihydroxypropyl)benzenecarboximidamide is [H]/N=C(\N)c1cccc(C(O)C(O)CCl)c1.
What is the InChIKey of 3-(3-chloro-1,2-dihydroxypropyl)benzenecarboximidamide?
The InChIKey is JBGRGFSGTQBLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2/c11-5-8(14)9(15)6-2-1-3-7(4-6)10(12)13/h1-4,8-9,14-15H,5H2,(H3,12,13).
What are the key properties of 3-(3-chloro-1,2-dihydroxypropyl)benzenecarboximidamide?
3-(3-chloro-1,2-dihydroxypropyl)benzenecarboximidamide has a molecular weight of 228.68 g/mol, XLogP of 0.60, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1,2-dihydroxypropyl)benzenecarboximidamide is sourced from PubChem (CID 171862004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).