1,2,3,4,7-pentahydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1H-benzo[b]carbazole-5-carbonitrile

C18H14N2O7 — CID 14108465

IUPAC1,2,3,4,7-pentahydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1H-benzo[b]carbazole-5-carbonitrile
SMILESCC1(O)C(O)c2c(c3c(n2C#N)C(=O)c2c(O)cccc2C3=O)C(O)C1O
InChIInChI=1S/C18H14N2O7/c1-18(27)16(25)12-10(15(24)17(18)26)9-11(20(12)5-19)14(23)8-6(13(9)22)3-2-4-7(8)21/h2-4,15-17,21,24-27H,1H3
InChIKeyLYQUPMZLMDZPGD-UHFFFAOYSA-N
MW370.32 g/mol
LogP-0.51
Rot. Bonds

About 1,2,3,4,7-pentahydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1H-benzo[b]carbazole-5-carbonitrile

1,2,3,4,7-pentahydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1H-benzo[b]carbazole-5-carbonitrile (PubChem CID 14108465) has the molecular formula C18H14N2O7 and a molecular weight of 370.32 g/mol. Its IUPAC name is 1,2,3,4,7-pentahydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1H-benzo[b]carbazole-5-carbonitrile.

Molecular Properties

Compound Name1,2,3,4,7-pentahydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1H-benzo[b]carbazole-5-carbonitrile
PubChem CID14108465
Molecular FormulaC18H14N2O7
Molecular Weight370.32 g/mol
Exact Mass370.08
IUPAC Name1,2,3,4,7-pentahydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1H-benzo[b]carbazole-5-carbonitrile
SMILESCC1(O)C(O)c2c(c3c(n2C#N)C(=O)c2c(O)cccc2C3=O)C(O)C1O
InChIInChI=1S/C18H14N2O7/c1-18(27)16(25)12-10(15(24)17(18)26)9-11(20(12)5-19)14(23)8-6(13(9)22)3-2-4-7(8)21/h2-4,15-17,21,24-27H,1H3
InChIKeyLYQUPMZLMDZPGD-UHFFFAOYSA-N
XLogP-0.51
TPSA164.01 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 5-0.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-3,4,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 11267725
3,4,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 72776607
(2R,3R)-2,3,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 71461512
(1R,2S,3R)-3-chloro-1,2,6,7-tetrahydroxy-3-methyl-1,2-dihydrobenzo[a]fluorene-4,11-dione
CID 11653403
1-hydroxy-5-methylanthracene-9,10-dione
CID 10490094
1-chloro-5-hydroxyanthracene-9,10-dione
CID 12631756
1,2,3,4,5-pentahydroxy-1,2,3,4-tetrahydroanthracene-9,10-dione
CID 141286247
CID 158452185
CID 158452185
1,3,4,5-tetrahydroxy-2-methylanthracene-9,10-dione
CID 71325692
(12R,14S,15R)-4,15-dihydroxy-14-methyl-13-oxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),3(8),4,6-tetraene-2,9-dione
CID 95931194
1,3,5-trihydroxyanthracene-9,10-dione
CID 11265324
(1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylic acid
CID 90657197

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,7-pentahydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1H-benzo[b]carbazole-5-carbonitrile?
The IUPAC name of 1,2,3,4,7-pentahydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1H-benzo[b]carbazole-5-carbonitrile (CID 14108465) is 1,2,3,4,7-pentahydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1H-benzo[b]carbazole-5-carbonitrile.
What is the SMILES notation for 1,2,3,4,7-pentahydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1H-benzo[b]carbazole-5-carbonitrile?
The canonical SMILES for 1,2,3,4,7-pentahydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1H-benzo[b]carbazole-5-carbonitrile is CC1(O)C(O)c2c(c3c(n2C#N)C(=O)c2c(O)cccc2C3=O)C(O)C1O.
What is the InChIKey of 1,2,3,4,7-pentahydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1H-benzo[b]carbazole-5-carbonitrile?
The InChIKey is LYQUPMZLMDZPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O7/c1-18(27)16(25)12-10(15(24)17(18)26)9-11(20(12)5-19)14(23)8-6(13(9)22)3-2-4-7(8)21/h2-4,15-17,21,24-27H,1H3.
What are the key properties of 1,2,3,4,7-pentahydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1H-benzo[b]carbazole-5-carbonitrile?
1,2,3,4,7-pentahydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1H-benzo[b]carbazole-5-carbonitrile has a molecular weight of 370.32 g/mol, XLogP of -0.51, 0 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,7-pentahydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1H-benzo[b]carbazole-5-carbonitrile is sourced from PubChem (CID 14108465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).