carbanide;[3-methoxy-2-[4-(morpholine-4-carbonyl)benzene-6-id-1-yl]phenyl]methylidenenickel

C20H21NNiO3-2 — CID 167513512

IUPACcarbanide;[3-methoxy-2-[4-(morpholine-4-carbonyl)benzene-6-id-1-yl]phenyl]methylidenenickel
SMILESCOc1cccc(C=[Ni])c1-c1[c-]cc(C(=O)N2CCOCC2)cc1.[CH3-]
InChIInChI=1S/C19H18NO3.CH3.Ni/c1-14-4-3-5-17(22-2)18(14)15-6-8-16(9-7-15)19(21)20-10-12-23-13-11-20;;/h1,3-6,8-9H,10-13H2,2H3;1H3;/q2*-1;
InChIKeyAZYZYMSWUNHZRP-UHFFFAOYSA-N
MW382.09 g/mol
LogP2.78
Rot. Bonds4

About carbanide;[3-methoxy-2-[4-(morpholine-4-carbonyl)benzene-6-id-1-yl]phenyl]methylidenenickel

carbanide;[3-methoxy-2-[4-(morpholine-4-carbonyl)benzene-6-id-1-yl]phenyl]methylidenenickel (PubChem CID 167513512) has the molecular formula C20H21NNiO3-2 and a molecular weight of 382.09 g/mol. Its IUPAC name is carbanide;[3-methoxy-2-[4-(morpholine-4-carbonyl)benzene-6-id-1-yl]phenyl]methylidenenickel.

Molecular Properties

Compound Namecarbanide;[3-methoxy-2-[4-(morpholine-4-carbonyl)benzene-6-id-1-yl]phenyl]methylidenenickel
PubChem CID167513512
Molecular FormulaC20H21NNiO3-2
Molecular Weight382.09 g/mol
Exact Mass381.09
IUPAC Namecarbanide;[3-methoxy-2-[4-(morpholine-4-carbonyl)benzene-6-id-1-yl]phenyl]methylidenenickel
SMILESCOc1cccc(C=[Ni])c1-c1[c-]cc(C(=O)N2CCOCC2)cc1.[CH3-]
InChIInChI=1S/C19H18NO3.CH3.Ni/c1-14-4-3-5-17(22-2)18(14)15-6-8-16(9-7-15)19(21)20-10-12-23-13-11-20;;/h1,3-6,8-9H,10-13H2,2H3;1H3;/q2*-1;
InChIKeyAZYZYMSWUNHZRP-UHFFFAOYSA-N
XLogP2.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.09
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbanide;[3-methoxy-2-[4-(morpholine-4-carbonyl)benzene-6-id-1-yl]phenyl]methylidenenickel?
The IUPAC name of carbanide;[3-methoxy-2-[4-(morpholine-4-carbonyl)benzene-6-id-1-yl]phenyl]methylidenenickel (CID 167513512) is carbanide;[3-methoxy-2-[4-(morpholine-4-carbonyl)benzene-6-id-1-yl]phenyl]methylidenenickel.
What is the SMILES notation for carbanide;[3-methoxy-2-[4-(morpholine-4-carbonyl)benzene-6-id-1-yl]phenyl]methylidenenickel?
The canonical SMILES for carbanide;[3-methoxy-2-[4-(morpholine-4-carbonyl)benzene-6-id-1-yl]phenyl]methylidenenickel is COc1cccc(C=[Ni])c1-c1[c-]cc(C(=O)N2CCOCC2)cc1.[CH3-].
What is the InChIKey of carbanide;[3-methoxy-2-[4-(morpholine-4-carbonyl)benzene-6-id-1-yl]phenyl]methylidenenickel?
The InChIKey is AZYZYMSWUNHZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18NO3.CH3.Ni/c1-14-4-3-5-17(22-2)18(14)15-6-8-16(9-7-15)19(21)20-10-12-23-13-11-20;;/h1,3-6,8-9H,10-13H2,2H3;1H3;/q2*-1;.
What are the key properties of carbanide;[3-methoxy-2-[4-(morpholine-4-carbonyl)benzene-6-id-1-yl]phenyl]methylidenenickel?
carbanide;[3-methoxy-2-[4-(morpholine-4-carbonyl)benzene-6-id-1-yl]phenyl]methylidenenickel has a molecular weight of 382.09 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;[3-methoxy-2-[4-(morpholine-4-carbonyl)benzene-6-id-1-yl]phenyl]methylidenenickel is sourced from PubChem (CID 167513512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).