5-(2,3-dihydroxypropoxy)-5-methoxycyclohexa-1,3-diene-1-carboxamide

C11H17NO5 — CID 67946506

IUPAC5-(2,3-dihydroxypropoxy)-5-methoxycyclohexa-1,3-diene-1-carboxamide
SMILESCOC1(OCC(O)CO)C=CC=C(C(N)=O)C1
InChIInChI=1S/C11H17NO5/c1-16-11(17-7-9(14)6-13)4-2-3-8(5-11)10(12)15/h2-4,9,13-14H,5-7H2,1H3,(H2,12,15)
InChIKeyZNAJZSORVYCVPK-UHFFFAOYSA-N
MW243.26 g/mol
LogP-0.93
Rot. Bonds6

About 5-(2,3-dihydroxypropoxy)-5-methoxycyclohexa-1,3-diene-1-carboxamide

5-(2,3-dihydroxypropoxy)-5-methoxycyclohexa-1,3-diene-1-carboxamide (PubChem CID 67946506) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is 5-(2,3-dihydroxypropoxy)-5-methoxycyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name5-(2,3-dihydroxypropoxy)-5-methoxycyclohexa-1,3-diene-1-carboxamide
PubChem CID67946506
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name5-(2,3-dihydroxypropoxy)-5-methoxycyclohexa-1,3-diene-1-carboxamide
SMILESCOC1(OCC(O)CO)C=CC=C(C(N)=O)C1
InChIInChI=1S/C11H17NO5/c1-16-11(17-7-9(14)6-13)4-2-3-8(5-11)10(12)15/h2-4,9,13-14H,5-7H2,1H3,(H2,12,15)
InChIKeyZNAJZSORVYCVPK-UHFFFAOYSA-N
XLogP-0.93
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-2-hydroxy-2-phenylethanone
CID 68510430
1-pentylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 152768164
1-(1-hydroxypropan-2-yl)-5-methoxycyclohexa-2,4-diene-1-carboxamide
CID 141186202
1-cyclopropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 154390068
[(2S)-2,3-dihydroxypropyl] carbamate
CID 141178909
5-(6-amino-1,6-dihydropyridazin-4-yl)-5-methylcyclohexa-1,3-diene-1-carboxamide
CID 142783791
acetic acid;3-methoxypropane-1,2-diol
CID 71422269
copper;2,3-dihydroxypropyl acetate
CID 175414462
[5-acetyl-1-(3-methylbutanoyloxy)cyclohexa-2,4-dien-1-yl]methyl 3-methylbutanoate
CID 20535240
2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate
CID 71010789
3-chloro-4-[(2R)-2,3-dihydroxypropoxy]benzamide
CID 69145581
2,3-dihydroxypropyl 5-methylcyclopenta-1,4-diene-1-carboxylate
CID 173342790

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydroxypropoxy)-5-methoxycyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 5-(2,3-dihydroxypropoxy)-5-methoxycyclohexa-1,3-diene-1-carboxamide (CID 67946506) is 5-(2,3-dihydroxypropoxy)-5-methoxycyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 5-(2,3-dihydroxypropoxy)-5-methoxycyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 5-(2,3-dihydroxypropoxy)-5-methoxycyclohexa-1,3-diene-1-carboxamide is COC1(OCC(O)CO)C=CC=C(C(N)=O)C1.
What is the InChIKey of 5-(2,3-dihydroxypropoxy)-5-methoxycyclohexa-1,3-diene-1-carboxamide?
The InChIKey is ZNAJZSORVYCVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5/c1-16-11(17-7-9(14)6-13)4-2-3-8(5-11)10(12)15/h2-4,9,13-14H,5-7H2,1H3,(H2,12,15).
What are the key properties of 5-(2,3-dihydroxypropoxy)-5-methoxycyclohexa-1,3-diene-1-carboxamide?
5-(2,3-dihydroxypropoxy)-5-methoxycyclohexa-1,3-diene-1-carboxamide has a molecular weight of 243.26 g/mol, XLogP of -0.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydroxypropoxy)-5-methoxycyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 67946506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).