2-(furan-3-carboximidoyl)benzene-4-id-1-amine;hafnium;methanol;2-(methyliminomethyl)cyclohexen-1-amine

C20H27HfN4O2- — CID 155698753

IUPAC2-(furan-3-carboximidoyl)benzene-4-id-1-amine;hafnium;methanol;2-(methyliminomethyl)cyclohexen-1-amine
SMILESC/N=C/C1=C(N)CCCC1.CO.[H]/N=C(\c1ccoc1)c1c[c-]ccc1N.[Hf]
InChIInChI=1S/C11H9N2O.C8H14N2.CH4O.Hf/c12-10-4-2-1-3-9(10)11(13)8-5-6-14-7-8;1-10-6-7-4-2-3-5-8(7)9;1-2;/h2-7,13H,12H2;6H,2-5,9H2,1H3;2H,1H3;/q-1;;;/b13-11+;10-6+;;
InChIKeyMTXBBECAVBJZPZ-NUUSCIEASA-N
MW533.95 g/mol
LogP3.16
Rot. Bonds3

About 2-(furan-3-carboximidoyl)benzene-4-id-1-amine;hafnium;methanol;2-(methyliminomethyl)cyclohexen-1-amine

2-(furan-3-carboximidoyl)benzene-4-id-1-amine;hafnium;methanol;2-(methyliminomethyl)cyclohexen-1-amine (PubChem CID 155698753) has the molecular formula C20H27HfN4O2- and a molecular weight of 533.95 g/mol. Its IUPAC name is 2-(furan-3-carboximidoyl)benzene-4-id-1-amine;hafnium;methanol;2-(methyliminomethyl)cyclohexen-1-amine.

Molecular Properties

Compound Name2-(furan-3-carboximidoyl)benzene-4-id-1-amine;hafnium;methanol;2-(methyliminomethyl)cyclohexen-1-amine
PubChem CID155698753
Molecular FormulaC20H27HfN4O2-
Molecular Weight533.95 g/mol
Exact Mass535.16
IUPAC Name2-(furan-3-carboximidoyl)benzene-4-id-1-amine;hafnium;methanol;2-(methyliminomethyl)cyclohexen-1-amine
SMILESC/N=C/C1=C(N)CCCC1.CO.[H]/N=C(\c1ccoc1)c1c[c-]ccc1N.[Hf]
InChIInChI=1S/C11H9N2O.C8H14N2.CH4O.Hf/c12-10-4-2-1-3-9(10)11(13)8-5-6-14-7-8;1-10-6-7-4-2-3-5-8(7)9;1-2;/h2-7,13H,12H2;6H,2-5,9H2,1H3;2H,1H3;/q-1;;;/b13-11+;10-6+;;
InChIKeyMTXBBECAVBJZPZ-NUUSCIEASA-N
XLogP3.16
TPSA121.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.95
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(furan-3-carboximidoyl)-4-methylaniline
CID 155482576
N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-3-cyano-2-methylbenzamide
CID 155481992
N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-4-cyano-2-methylbenzamide
CID 155481757
N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-4-chloro-5-cyanopyridine-2-carboxamide
CID 155481986
N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxamide
CID 155134676
N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-4-cyano-2-fluorobenzamide
CID 155482453
N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-2-methyl-1,3-benzoxazole-6-carboxamide
CID 155135058
N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-5-methyl-1H-imidazo[4,5-b]pyridine-6-carboxamide;molecular hydrogen
CID 155698826
N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-5-ethynyl-1,2-thiazole-3-carboxamide
CID 155574901
N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide
CID 155135077
3-cyano-N-[3-(furan-3-carboximidoyl)-4-methylphenyl]-4-methyl-1,2-oxazole-5-carboxamide
CID 167698553
4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(2-pyrrolidin-1-ylpyridine-4-carboximidoyl)aniline
CID 153099789

Frequently Asked Questions

What is the IUPAC name of 2-(furan-3-carboximidoyl)benzene-4-id-1-amine;hafnium;methanol;2-(methyliminomethyl)cyclohexen-1-amine?
The IUPAC name of 2-(furan-3-carboximidoyl)benzene-4-id-1-amine;hafnium;methanol;2-(methyliminomethyl)cyclohexen-1-amine (CID 155698753) is 2-(furan-3-carboximidoyl)benzene-4-id-1-amine;hafnium;methanol;2-(methyliminomethyl)cyclohexen-1-amine.
What is the SMILES notation for 2-(furan-3-carboximidoyl)benzene-4-id-1-amine;hafnium;methanol;2-(methyliminomethyl)cyclohexen-1-amine?
The canonical SMILES for 2-(furan-3-carboximidoyl)benzene-4-id-1-amine;hafnium;methanol;2-(methyliminomethyl)cyclohexen-1-amine is C/N=C/C1=C(N)CCCC1.CO.[H]/N=C(\c1ccoc1)c1c[c-]ccc1N.[Hf].
What is the InChIKey of 2-(furan-3-carboximidoyl)benzene-4-id-1-amine;hafnium;methanol;2-(methyliminomethyl)cyclohexen-1-amine?
The InChIKey is MTXBBECAVBJZPZ-NUUSCIEASA-N. The full InChI is InChI=1S/C11H9N2O.C8H14N2.CH4O.Hf/c12-10-4-2-1-3-9(10)11(13)8-5-6-14-7-8;1-10-6-7-4-2-3-5-8(7)9;1-2;/h2-7,13H,12H2;6H,2-5,9H2,1H3;2H,1H3;/q-1;;;/b13-11+;10-6+;;.
What are the key properties of 2-(furan-3-carboximidoyl)benzene-4-id-1-amine;hafnium;methanol;2-(methyliminomethyl)cyclohexen-1-amine?
2-(furan-3-carboximidoyl)benzene-4-id-1-amine;hafnium;methanol;2-(methyliminomethyl)cyclohexen-1-amine has a molecular weight of 533.95 g/mol, XLogP of 3.16, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-3-carboximidoyl)benzene-4-id-1-amine;hafnium;methanol;2-(methyliminomethyl)cyclohexen-1-amine is sourced from PubChem (CID 155698753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).