methanol;6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;oxomolybdenum

C17H20MoN2O4 — CID 6850315

IUPACmethanol;6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;oxomolybdenum
SMILESCO.O=C1C=CC=CC1=CNCCNC=C1C=CC=CC1=O.O=[Mo]
InChIInChI=1S/C16H16N2O2.CH4O.Mo.O/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;1-2;;/h1-8,11-12,17-18H,9-10H2;2H,1H3;;
InChIKeyKQHYGKUUGWTAPM-UHFFFAOYSA-N
MW412.30 g/mol
LogP0.81
Rot. Bonds5

About methanol;6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;oxomolybdenum

methanol;6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;oxomolybdenum (PubChem CID 6850315) has the molecular formula C17H20MoN2O4 and a molecular weight of 412.30 g/mol. Its IUPAC name is methanol;6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;oxomolybdenum.

Molecular Properties

Compound Namemethanol;6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;oxomolybdenum
PubChem CID6850315
Molecular FormulaC17H20MoN2O4
Molecular Weight412.30 g/mol
Exact Mass414.05
IUPAC Namemethanol;6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;oxomolybdenum
SMILESCO.O=C1C=CC=CC1=CNCCNC=C1C=CC=CC1=O.O=[Mo]
InChIInChI=1S/C16H16N2O2.CH4O.Mo.O/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;1-2;;/h1-8,11-12,17-18H,9-10H2;2H,1H3;;
InChIKeyKQHYGKUUGWTAPM-UHFFFAOYSA-N
XLogP0.81
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.30
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanol;6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;oxomolybdenum?
The IUPAC name of methanol;6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;oxomolybdenum (CID 6850315) is methanol;6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;oxomolybdenum.
What is the SMILES notation for methanol;6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;oxomolybdenum?
The canonical SMILES for methanol;6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;oxomolybdenum is CO.O=C1C=CC=CC1=CNCCNC=C1C=CC=CC1=O.O=[Mo].
What is the InChIKey of methanol;6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;oxomolybdenum?
The InChIKey is KQHYGKUUGWTAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2.CH4O.Mo.O/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;1-2;;/h1-8,11-12,17-18H,9-10H2;2H,1H3;;.
What are the key properties of methanol;6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;oxomolybdenum?
methanol;6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;oxomolybdenum has a molecular weight of 412.30 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;oxomolybdenum is sourced from PubChem (CID 6850315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).