butyl 3-(N'-hydroxycarbamimidoyl)benzoate

C12H16N2O3 — CID 123693701

IUPACbutyl 3-(N'-hydroxycarbamimidoyl)benzoate
SMILESCCCCOC(=O)c1cccc(C(N)=NO)c1
InChIInChI=1S/C12H16N2O3/c1-2-3-7-17-12(15)10-6-4-5-9(8-10)11(13)14-16/h4-6,8,16H,2-3,7H2,1H3,(H2,13,14)
InChIKeyNYIVTCNIAUGUPH-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.74
Rot. Bonds5

About butyl 3-(N'-hydroxycarbamimidoyl)benzoate

butyl 3-(N'-hydroxycarbamimidoyl)benzoate (PubChem CID 123693701) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is butyl 3-(N'-hydroxycarbamimidoyl)benzoate.

Molecular Properties

Compound Namebutyl 3-(N'-hydroxycarbamimidoyl)benzoate
PubChem CID123693701
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Namebutyl 3-(N'-hydroxycarbamimidoyl)benzoate
SMILESCCCCOC(=O)c1cccc(C(N)=NO)c1
InChIInChI=1S/C12H16N2O3/c1-2-3-7-17-12(15)10-6-4-5-9(8-10)11(13)14-16/h4-6,8,16H,2-3,7H2,1H3,(H2,13,14)
InChIKeyNYIVTCNIAUGUPH-UHFFFAOYSA-N
XLogP1.74
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-carbamoylbenzoate
CID 112725414
5-chloropentyl 3-[(E)-N'-hydroxycarbamimidoyl]benzoate
CID 59593953
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
butyl benzoate;methane
CID 174523775
3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91693964
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
(111C)butyl benzoate
CID 11994383
(3-butoxycarbonylphenyl)boronic acid
CID 11183638
3-(2-butoxyethoxymethyl)-N'-hydroxybenzenecarboximidamide
CID 43128365
butyl 3-(2-amino-2-sulfanylideneethyl)benzoate
CID 82179722

Frequently Asked Questions

What is the IUPAC name of butyl 3-(N'-hydroxycarbamimidoyl)benzoate?
The IUPAC name of butyl 3-(N'-hydroxycarbamimidoyl)benzoate (CID 123693701) is butyl 3-(N'-hydroxycarbamimidoyl)benzoate.
What is the SMILES notation for butyl 3-(N'-hydroxycarbamimidoyl)benzoate?
The canonical SMILES for butyl 3-(N'-hydroxycarbamimidoyl)benzoate is CCCCOC(=O)c1cccc(C(N)=NO)c1.
What is the InChIKey of butyl 3-(N'-hydroxycarbamimidoyl)benzoate?
The InChIKey is NYIVTCNIAUGUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-2-3-7-17-12(15)10-6-4-5-9(8-10)11(13)14-16/h4-6,8,16H,2-3,7H2,1H3,(H2,13,14).
What are the key properties of butyl 3-(N'-hydroxycarbamimidoyl)benzoate?
butyl 3-(N'-hydroxycarbamimidoyl)benzoate has a molecular weight of 236.27 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(N'-hydroxycarbamimidoyl)benzoate is sourced from PubChem (CID 123693701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).