5-chloropentyl 3-[(E)-N'-hydroxycarbamimidoyl]benzoate

C13H17ClN2O3 — CID 59593953

IUPAC5-chloropentyl 3-[(E)-N'-hydroxycarbamimidoyl]benzoate
SMILESN/C(=N/O)c1cccc(C(=O)OCCCCCCl)c1
InChIInChI=1S/C13H17ClN2O3/c14-7-2-1-3-8-19-13(17)11-6-4-5-10(9-11)12(15)16-18/h4-6,9,18H,1-3,7-8H2,(H2,15,16)
InChIKeyBPOLPCCSLLVHTR-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.35
Rot. Bonds7

About 5-chloropentyl 3-[(E)-N'-hydroxycarbamimidoyl]benzoate

5-chloropentyl 3-[(E)-N'-hydroxycarbamimidoyl]benzoate (PubChem CID 59593953) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 5-chloropentyl 3-[(E)-N'-hydroxycarbamimidoyl]benzoate.

Molecular Properties

Compound Name5-chloropentyl 3-[(E)-N'-hydroxycarbamimidoyl]benzoate
PubChem CID59593953
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name5-chloropentyl 3-[(E)-N'-hydroxycarbamimidoyl]benzoate
SMILESN/C(=N/O)c1cccc(C(=O)OCCCCCCl)c1
InChIInChI=1S/C13H17ClN2O3/c14-7-2-1-3-8-19-13(17)11-6-4-5-10(9-11)12(15)16-18/h4-6,9,18H,1-3,7-8H2,(H2,15,16)
InChIKeyBPOLPCCSLLVHTR-UHFFFAOYSA-N
XLogP2.35
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

bis(6-chlorohexyl) benzene-1,3-dicarboxylate
CID 91724526
butyl 3-(N'-hydroxycarbamimidoyl)benzoate
CID 123693701
bis(3-chloropropyl) benzene-1,3-dicarboxylate
CID 101326811
6-chlorohexyl 3-fluorobenzoate
CID 91711869
12-chlorododecyl benzoate
CID 89400525
10-(3-carbonochloridoylbenzoyl)oxydecyl 3-carbonochloridoylbenzoate
CID 87059340
3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
CID 70459829
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
bis(4-chlorobutyl) benzene-1,4-dicarboxylate
CID 139952854
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
ethane;methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 143509300
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111

Frequently Asked Questions

What is the IUPAC name of 5-chloropentyl 3-[(E)-N'-hydroxycarbamimidoyl]benzoate?
The IUPAC name of 5-chloropentyl 3-[(E)-N'-hydroxycarbamimidoyl]benzoate (CID 59593953) is 5-chloropentyl 3-[(E)-N'-hydroxycarbamimidoyl]benzoate.
What is the SMILES notation for 5-chloropentyl 3-[(E)-N'-hydroxycarbamimidoyl]benzoate?
The canonical SMILES for 5-chloropentyl 3-[(E)-N'-hydroxycarbamimidoyl]benzoate is N/C(=N/O)c1cccc(C(=O)OCCCCCCl)c1.
What is the InChIKey of 5-chloropentyl 3-[(E)-N'-hydroxycarbamimidoyl]benzoate?
The InChIKey is BPOLPCCSLLVHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c14-7-2-1-3-8-19-13(17)11-6-4-5-10(9-11)12(15)16-18/h4-6,9,18H,1-3,7-8H2,(H2,15,16).
What are the key properties of 5-chloropentyl 3-[(E)-N'-hydroxycarbamimidoyl]benzoate?
5-chloropentyl 3-[(E)-N'-hydroxycarbamimidoyl]benzoate has a molecular weight of 284.74 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloropentyl 3-[(E)-N'-hydroxycarbamimidoyl]benzoate is sourced from PubChem (CID 59593953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).