(C-benzyl-N-cyclopenta-2,4-dien-1-ylcarbonimidoyl)phosphonic acid;cyclopentane;iron

C18H18FeNO3P-6 — CID 87784388

IUPAC(C-benzyl-N-cyclopenta-2,4-dien-1-ylcarbonimidoyl)phosphonic acid;cyclopentane;iron
SMILESO=P(O)(O)/C(Cc1ccccc1)=N/[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C13H13NO3P.C5H5.Fe/c15-18(16,17)13(14-12-8-4-5-9-12)10-11-6-2-1-3-7-11;1-2-4-5-3-1;/h1-9H,10H2,(H2,15,16,17);1-5H;/q-1;-5;/b14-13+;;
InChIKeySMPSRQAZQRXBAR-QDBORUFSSA-N
MW383.17 g/mol
LogP4.26
Rot. Bonds4

About (C-benzyl-N-cyclopenta-2,4-dien-1-ylcarbonimidoyl)phosphonic acid;cyclopentane;iron

(C-benzyl-N-cyclopenta-2,4-dien-1-ylcarbonimidoyl)phosphonic acid;cyclopentane;iron (PubChem CID 87784388) has the molecular formula C18H18FeNO3P-6 and a molecular weight of 383.17 g/mol. Its IUPAC name is (C-benzyl-N-cyclopenta-2,4-dien-1-ylcarbonimidoyl)phosphonic acid;cyclopentane;iron.

Molecular Properties

Compound Name(C-benzyl-N-cyclopenta-2,4-dien-1-ylcarbonimidoyl)phosphonic acid;cyclopentane;iron
PubChem CID87784388
Molecular FormulaC18H18FeNO3P-6
Molecular Weight383.17 g/mol
Exact Mass383.04
IUPAC Name(C-benzyl-N-cyclopenta-2,4-dien-1-ylcarbonimidoyl)phosphonic acid;cyclopentane;iron
SMILESO=P(O)(O)/C(Cc1ccccc1)=N/[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C13H13NO3P.C5H5.Fe/c15-18(16,17)13(14-12-8-4-5-9-12)10-11-6-2-1-3-7-11;1-2-4-5-3-1;/h1-9H,10H2,(H2,15,16,17);1-5H;/q-1;-5;/b14-13+;;
InChIKeySMPSRQAZQRXBAR-QDBORUFSSA-N
XLogP4.26
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.17
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (C-benzyl-N-cyclopenta-2,4-dien-1-ylcarbonimidoyl)phosphonic acid;cyclopentane;iron with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1'-biphenyl;cyclopenta-2,4-dien-1-ylphosphonic acid;cyclopentane;iron
CID 174416169
2-cyclopenta-2,4-dien-1-ylpenta-2,4-dienylbenzene;cyclopentane;iron
CID 173282215
benzylbenzene;phosphoric acid
CID 161249494
(NE)-N-[1-[methoxy(methyl)phosphoryl]-2-phenylethylidene]hydroxylamine
CID 92531582
1,3-diphenyl(213C)propan-2-one
CID 100945080
2-phenylacetic acid;dihydrate
CID 168967514
tris(2-phenylacetic acid);rhodium
CID 11168112
2-phenylacetic acid;silver
CID 50912513
copper 2-phenylacetic acid
CID 54609410
2-phenyl-N-[[(2-phenylacetyl)amino]methyl]acetamide
CID 13210427
phenylmethoxymethylbenzene;phosphoric acid
CID 141118417
(2-benzyl-1-hydroxy-3-phenylpropan-2-yl)phosphonic acid
CID 68613348

Frequently Asked Questions

What is the IUPAC name of (C-benzyl-N-cyclopenta-2,4-dien-1-ylcarbonimidoyl)phosphonic acid;cyclopentane;iron?
The IUPAC name of (C-benzyl-N-cyclopenta-2,4-dien-1-ylcarbonimidoyl)phosphonic acid;cyclopentane;iron (CID 87784388) is (C-benzyl-N-cyclopenta-2,4-dien-1-ylcarbonimidoyl)phosphonic acid;cyclopentane;iron.
What is the SMILES notation for (C-benzyl-N-cyclopenta-2,4-dien-1-ylcarbonimidoyl)phosphonic acid;cyclopentane;iron?
The canonical SMILES for (C-benzyl-N-cyclopenta-2,4-dien-1-ylcarbonimidoyl)phosphonic acid;cyclopentane;iron is O=P(O)(O)/C(Cc1ccccc1)=N/[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of (C-benzyl-N-cyclopenta-2,4-dien-1-ylcarbonimidoyl)phosphonic acid;cyclopentane;iron?
The InChIKey is SMPSRQAZQRXBAR-QDBORUFSSA-N. The full InChI is InChI=1S/C13H13NO3P.C5H5.Fe/c15-18(16,17)13(14-12-8-4-5-9-12)10-11-6-2-1-3-7-11;1-2-4-5-3-1;/h1-9H,10H2,(H2,15,16,17);1-5H;/q-1;-5;/b14-13+;;.
What are the key properties of (C-benzyl-N-cyclopenta-2,4-dien-1-ylcarbonimidoyl)phosphonic acid;cyclopentane;iron?
(C-benzyl-N-cyclopenta-2,4-dien-1-ylcarbonimidoyl)phosphonic acid;cyclopentane;iron has a molecular weight of 383.17 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (C-benzyl-N-cyclopenta-2,4-dien-1-ylcarbonimidoyl)phosphonic acid;cyclopentane;iron is sourced from PubChem (CID 87784388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).