4,5,6-trihydroxy-N-methyl-3-oxo-N-propan-2-ylcyclohepta-1,4,6-triene-1-carboxamide

C12H15NO5 — CID 177386090

IUPAC4,5,6-trihydroxy-N-methyl-3-oxo-N-propan-2-ylcyclohepta-1,4,6-triene-1-carboxamide
SMILESCC(C)N(C)C(=O)c1cc(O)c(O)c(O)c(=O)c1
InChIInChI=1S/C12H15NO5/c1-6(2)13(3)12(18)7-4-8(14)10(16)11(17)9(15)5-7/h4-6H,1-3H3,(H3,14,15,16,17)
InChIKeyNTYZXRQBBDVLOY-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.64
Rot. Bonds2

About 4,5,6-trihydroxy-N-methyl-3-oxo-N-propan-2-ylcyclohepta-1,4,6-triene-1-carboxamide

4,5,6-trihydroxy-N-methyl-3-oxo-N-propan-2-ylcyclohepta-1,4,6-triene-1-carboxamide (PubChem CID 177386090) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 4,5,6-trihydroxy-N-methyl-3-oxo-N-propan-2-ylcyclohepta-1,4,6-triene-1-carboxamide.

Molecular Properties

Compound Name4,5,6-trihydroxy-N-methyl-3-oxo-N-propan-2-ylcyclohepta-1,4,6-triene-1-carboxamide
PubChem CID177386090
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name4,5,6-trihydroxy-N-methyl-3-oxo-N-propan-2-ylcyclohepta-1,4,6-triene-1-carboxamide
SMILESCC(C)N(C)C(=O)c1cc(O)c(O)c(O)c(=O)c1
InChIInChI=1S/C12H15NO5/c1-6(2)13(3)12(18)7-4-8(14)10(16)11(17)9(15)5-7/h4-6H,1-3H3,(H3,14,15,16,17)
InChIKeyNTYZXRQBBDVLOY-UHFFFAOYSA-N
XLogP0.64
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-diamino-N-methyl-N-propan-2-ylbenzamide
CID 61089982
3,5-dimethoxy-N-methyl-N-propan-2-ylbenzamide
CID 86920278
4-hydroxy-N,3-dimethyl-N-propan-2-ylbenzamide
CID 59238546
3,5-difluoro-4-hydrazinyl-N-methyl-N-propan-2-ylbenzamide
CID 63186596
2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one
CID 162169030
4-(ethylamino)-3,5-difluoro-N-methyl-N-propan-2-ylbenzamide
CID 63187051
N-methyl-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-6-carboxamide
CID 78843937
N,3-dimethyl-N-propan-2-ylbenzamide
CID 91322011
3,5-difluoro-N-methyl-N-propan-2-yl-4-(propylamino)benzamide
CID 63187095
2-[(2-hydroxy-6-oxo-1H-pyridine-4-carbonyl)-methylamino]propanoic acid
CID 62626705
N-methyl-4-(methylamino)-N-propan-2-ylbenzamide
CID 62166180
2,6-difluoro-N,4-dimethyl-N-propan-2-ylbenzamide
CID 174277483

Frequently Asked Questions

What is the IUPAC name of 4,5,6-trihydroxy-N-methyl-3-oxo-N-propan-2-ylcyclohepta-1,4,6-triene-1-carboxamide?
The IUPAC name of 4,5,6-trihydroxy-N-methyl-3-oxo-N-propan-2-ylcyclohepta-1,4,6-triene-1-carboxamide (CID 177386090) is 4,5,6-trihydroxy-N-methyl-3-oxo-N-propan-2-ylcyclohepta-1,4,6-triene-1-carboxamide.
What is the SMILES notation for 4,5,6-trihydroxy-N-methyl-3-oxo-N-propan-2-ylcyclohepta-1,4,6-triene-1-carboxamide?
The canonical SMILES for 4,5,6-trihydroxy-N-methyl-3-oxo-N-propan-2-ylcyclohepta-1,4,6-triene-1-carboxamide is CC(C)N(C)C(=O)c1cc(O)c(O)c(O)c(=O)c1.
What is the InChIKey of 4,5,6-trihydroxy-N-methyl-3-oxo-N-propan-2-ylcyclohepta-1,4,6-triene-1-carboxamide?
The InChIKey is NTYZXRQBBDVLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-6(2)13(3)12(18)7-4-8(14)10(16)11(17)9(15)5-7/h4-6H,1-3H3,(H3,14,15,16,17).
What are the key properties of 4,5,6-trihydroxy-N-methyl-3-oxo-N-propan-2-ylcyclohepta-1,4,6-triene-1-carboxamide?
4,5,6-trihydroxy-N-methyl-3-oxo-N-propan-2-ylcyclohepta-1,4,6-triene-1-carboxamide has a molecular weight of 253.25 g/mol, XLogP of 0.64, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trihydroxy-N-methyl-3-oxo-N-propan-2-ylcyclohepta-1,4,6-triene-1-carboxamide is sourced from PubChem (CID 177386090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).