11-imino-2-methylbenzo[b]fluorene-4,5,9,10-tetrol

C18H13NO4 — CID 135463711

IUPAC11-imino-2-methylbenzo[b]fluorene-4,5,9,10-tetrol
SMILES[H]/N=C1\c2cc(C)cc(O)c2-c2c1c(O)c1c(O)cccc1c2O
InChIInChI=1S/C18H13NO4/c1-7-5-9-12(11(21)6-7)14-15(16(9)19)18(23)13-8(17(14)22)3-2-4-10(13)20/h2-6,19-23H,1H3/b19-16+
InChIKeyNRCYLVCOQBWFLG-KNTRCKAVSA-N
MW307.31 g/mol
LogP3.37
Rot. Bonds

About 11-imino-2-methylbenzo[b]fluorene-4,5,9,10-tetrol

11-imino-2-methylbenzo[b]fluorene-4,5,9,10-tetrol (PubChem CID 135463711) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is 11-imino-2-methylbenzo[b]fluorene-4,5,9,10-tetrol.

Molecular Properties

Compound Name11-imino-2-methylbenzo[b]fluorene-4,5,9,10-tetrol
PubChem CID135463711
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name11-imino-2-methylbenzo[b]fluorene-4,5,9,10-tetrol
SMILES[H]/N=C1\c2cc(C)cc(O)c2-c2c1c(O)c1c(O)cccc1c2O
InChIInChI=1S/C18H13NO4/c1-7-5-9-12(11(21)6-7)14-15(16(9)19)18(23)13-8(17(14)22)3-2-4-10(13)20/h2-6,19-23H,1H3/b19-16+
InChIKeyNRCYLVCOQBWFLG-KNTRCKAVSA-N
XLogP3.37
TPSA104.77 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-imino-2-methylbenzo[b]fluorene-4,5,9,10-tetrol?
The IUPAC name of 11-imino-2-methylbenzo[b]fluorene-4,5,9,10-tetrol (CID 135463711) is 11-imino-2-methylbenzo[b]fluorene-4,5,9,10-tetrol.
What is the SMILES notation for 11-imino-2-methylbenzo[b]fluorene-4,5,9,10-tetrol?
The canonical SMILES for 11-imino-2-methylbenzo[b]fluorene-4,5,9,10-tetrol is [H]/N=C1\c2cc(C)cc(O)c2-c2c1c(O)c1c(O)cccc1c2O.
What is the InChIKey of 11-imino-2-methylbenzo[b]fluorene-4,5,9,10-tetrol?
The InChIKey is NRCYLVCOQBWFLG-KNTRCKAVSA-N. The full InChI is InChI=1S/C18H13NO4/c1-7-5-9-12(11(21)6-7)14-15(16(9)19)18(23)13-8(17(14)22)3-2-4-10(13)20/h2-6,19-23H,1H3/b19-16+.
What are the key properties of 11-imino-2-methylbenzo[b]fluorene-4,5,9,10-tetrol?
11-imino-2-methylbenzo[b]fluorene-4,5,9,10-tetrol has a molecular weight of 307.31 g/mol, XLogP of 3.37, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-imino-2-methylbenzo[b]fluorene-4,5,9,10-tetrol is sourced from PubChem (CID 135463711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).