carbon monoxide;[(3S)-3-(4-chlorophenyl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-nitrobutylidene]chromium

C21H21ClCrN2O8 — CID 15975180

IUPACcarbon monoxide;[(3S)-3-(4-chlorophenyl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-nitrobutylidene]chromium
SMILESC[C@H]1CN(C(=[Cr])C[C@H](C[N+](=O)[O-])c2ccc(Cl)cc2)C[C@H](C)O1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]
InChIInChI=1S/C16H21ClN2O3.5CO.Cr/c1-12-9-18(10-13(2)22-12)8-7-15(11-19(20)21)14-3-5-16(17)6-4-14;5*1-2;/h3-6,12-13,15H,7,9-11H2,1-2H3;;;;;;/t12-,13-,15+;;;;;;/m0....../s1
InChIKeyONIWBGHXRPWICD-FBJSELLUSA-N
MW516.85 g/mol
LogP2.69
Rot. Bonds6

About carbon monoxide;[(3S)-3-(4-chlorophenyl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-nitrobutylidene]chromium

carbon monoxide;[(3S)-3-(4-chlorophenyl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-nitrobutylidene]chromium (PubChem CID 15975180) has the molecular formula C21H21ClCrN2O8 and a molecular weight of 516.85 g/mol. Its IUPAC name is carbon monoxide;[(3S)-3-(4-chlorophenyl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-nitrobutylidene]chromium.

Molecular Properties

Compound Namecarbon monoxide;[(3S)-3-(4-chlorophenyl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-nitrobutylidene]chromium
PubChem CID15975180
Molecular FormulaC21H21ClCrN2O8
Molecular Weight516.85 g/mol
Exact Mass516.04
IUPAC Namecarbon monoxide;[(3S)-3-(4-chlorophenyl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-nitrobutylidene]chromium
SMILESC[C@H]1CN(C(=[Cr])C[C@H](C[N+](=O)[O-])c2ccc(Cl)cc2)C[C@H](C)O1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]
InChIInChI=1S/C16H21ClN2O3.5CO.Cr/c1-12-9-18(10-13(2)22-12)8-7-15(11-19(20)21)14-3-5-16(17)6-4-14;5*1-2;/h3-6,12-13,15H,7,9-11H2,1-2H3;;;;;;/t12-,13-,15+;;;;;;/m0....../s1
InChIKeyONIWBGHXRPWICD-FBJSELLUSA-N
XLogP2.69
TPSA155.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.85
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;[(3S)-3-(4-chlorophenyl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-nitrobutylidene]chromium?
The IUPAC name of carbon monoxide;[(3S)-3-(4-chlorophenyl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-nitrobutylidene]chromium (CID 15975180) is carbon monoxide;[(3S)-3-(4-chlorophenyl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-nitrobutylidene]chromium.
What is the SMILES notation for carbon monoxide;[(3S)-3-(4-chlorophenyl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-nitrobutylidene]chromium?
The canonical SMILES for carbon monoxide;[(3S)-3-(4-chlorophenyl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-nitrobutylidene]chromium is C[C@H]1CN(C(=[Cr])C[C@H](C[N+](=O)[O-])c2ccc(Cl)cc2)C[C@H](C)O1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].
What is the InChIKey of carbon monoxide;[(3S)-3-(4-chlorophenyl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-nitrobutylidene]chromium?
The InChIKey is ONIWBGHXRPWICD-FBJSELLUSA-N. The full InChI is InChI=1S/C16H21ClN2O3.5CO.Cr/c1-12-9-18(10-13(2)22-12)8-7-15(11-19(20)21)14-3-5-16(17)6-4-14;5*1-2;/h3-6,12-13,15H,7,9-11H2,1-2H3;;;;;;/t12-,13-,15+;;;;;;/m0....../s1.
What are the key properties of carbon monoxide;[(3S)-3-(4-chlorophenyl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-nitrobutylidene]chromium?
carbon monoxide;[(3S)-3-(4-chlorophenyl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-nitrobutylidene]chromium has a molecular weight of 516.85 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;[(3S)-3-(4-chlorophenyl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-nitrobutylidene]chromium is sourced from PubChem (CID 15975180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).