ethane;hydroxy-[5-methoxycarbonyl-2-[(Z)-prop-1-enyl]phenyl]azanium

C13H20NO3+ — CID 171501918

IUPACethane;hydroxy-[5-methoxycarbonyl-2-[(Z)-prop-1-enyl]phenyl]azanium
SMILESC/C=C\c1ccc(C(=O)OC)cc1[NH2+]O.CC
InChIInChI=1S/C11H13NO3.C2H6/c1-3-4-8-5-6-9(11(13)15-2)7-10(8)12-14;1-2/h3-7,12,14H,1-2H3;1-2H3/p+1/b4-3-;
InChIKeyAUZYBCFXXBDUNP-LNKPDPKZSA-O
MW238.31 g/mol
LogP2.12
Rot. Bonds3

About ethane;hydroxy-[5-methoxycarbonyl-2-[(Z)-prop-1-enyl]phenyl]azanium

ethane;hydroxy-[5-methoxycarbonyl-2-[(Z)-prop-1-enyl]phenyl]azanium (PubChem CID 171501918) has the molecular formula C13H20NO3+ and a molecular weight of 238.31 g/mol. Its IUPAC name is ethane;hydroxy-[5-methoxycarbonyl-2-[(Z)-prop-1-enyl]phenyl]azanium.

Molecular Properties

Compound Nameethane;hydroxy-[5-methoxycarbonyl-2-[(Z)-prop-1-enyl]phenyl]azanium
PubChem CID171501918
Molecular FormulaC13H20NO3+
Molecular Weight238.31 g/mol
Exact Mass238.14
IUPAC Nameethane;hydroxy-[5-methoxycarbonyl-2-[(Z)-prop-1-enyl]phenyl]azanium
SMILESC/C=C\c1ccc(C(=O)OC)cc1[NH2+]O.CC
InChIInChI=1S/C11H13NO3.C2H6/c1-3-4-8-5-6-9(11(13)15-2)7-10(8)12-14;1-2/h3-7,12,14H,1-2H3;1-2H3/p+1/b4-3-;
InChIKeyAUZYBCFXXBDUNP-LNKPDPKZSA-O
XLogP2.12
TPSA63.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-5-methoxycarbonylphenyl)-hydroxyazanium
CID 144877713
methyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate
CID 91202728
methyl 4-formyl-3-iodobenzoate
CID 131403378
methyl 4-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]benzoate
CID 167262821
methyl 4-(3-bromoprop-1-enyl)-3-hydroxybenzoate
CID 169476533
methyl 3-(bromomethyl)-4-formylbenzoate
CID 88552817
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-fluoro-4-(3-oxoprop-1-enyl)benzoate
CID 169459511
methyl 4-(3-amino-3-oxoprop-1-enyl)-3-hydroxybenzoate
CID 169482783
methyl 3-chloro-4-ethenylbenzoate
CID 21360560
methyl 4-fluoro-2-[(E)-prop-1-enyl]benzoate
CID 154711170

Frequently Asked Questions

What is the IUPAC name of ethane;hydroxy-[5-methoxycarbonyl-2-[(Z)-prop-1-enyl]phenyl]azanium?
The IUPAC name of ethane;hydroxy-[5-methoxycarbonyl-2-[(Z)-prop-1-enyl]phenyl]azanium (CID 171501918) is ethane;hydroxy-[5-methoxycarbonyl-2-[(Z)-prop-1-enyl]phenyl]azanium.
What is the SMILES notation for ethane;hydroxy-[5-methoxycarbonyl-2-[(Z)-prop-1-enyl]phenyl]azanium?
The canonical SMILES for ethane;hydroxy-[5-methoxycarbonyl-2-[(Z)-prop-1-enyl]phenyl]azanium is C/C=C\c1ccc(C(=O)OC)cc1[NH2+]O.CC.
What is the InChIKey of ethane;hydroxy-[5-methoxycarbonyl-2-[(Z)-prop-1-enyl]phenyl]azanium?
The InChIKey is AUZYBCFXXBDUNP-LNKPDPKZSA-O. The full InChI is InChI=1S/C11H13NO3.C2H6/c1-3-4-8-5-6-9(11(13)15-2)7-10(8)12-14;1-2/h3-7,12,14H,1-2H3;1-2H3/p+1/b4-3-;.
What are the key properties of ethane;hydroxy-[5-methoxycarbonyl-2-[(Z)-prop-1-enyl]phenyl]azanium?
ethane;hydroxy-[5-methoxycarbonyl-2-[(Z)-prop-1-enyl]phenyl]azanium has a molecular weight of 238.31 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;hydroxy-[5-methoxycarbonyl-2-[(Z)-prop-1-enyl]phenyl]azanium is sourced from PubChem (CID 171501918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).