4-ethyl-1-(4-nitrophenyl)-1,4λ5-azaphosphinane 4-oxide

C12H17N2O3P — CID 58071323

IUPAC4-ethyl-1-(4-nitrophenyl)-1,4λ5-azaphosphinane 4-oxide
SMILESCCP1(=O)CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C12H17N2O3P/c1-2-18(17)9-7-13(8-10-18)11-3-5-12(6-4-11)14(15)16/h3-6H,2,7-10H2,1H3
InChIKeyMXNDPAMSUWRNPB-UHFFFAOYSA-N
MW268.25 g/mol
LogP2.80
Rot. Bonds3

About 4-ethyl-1-(4-nitrophenyl)-1,4λ5-azaphosphinane 4-oxide

4-ethyl-1-(4-nitrophenyl)-1,4λ5-azaphosphinane 4-oxide (PubChem CID 58071323) has the molecular formula C12H17N2O3P and a molecular weight of 268.25 g/mol. Its IUPAC name is 4-ethyl-1-(4-nitrophenyl)-1,4λ5-azaphosphinane 4-oxide.

Molecular Properties

Compound Name4-ethyl-1-(4-nitrophenyl)-1,4λ5-azaphosphinane 4-oxide
PubChem CID58071323
Molecular FormulaC12H17N2O3P
Molecular Weight268.25 g/mol
Exact Mass268.10
IUPAC Name4-ethyl-1-(4-nitrophenyl)-1,4λ5-azaphosphinane 4-oxide
SMILESCCP1(=O)CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C12H17N2O3P/c1-2-18(17)9-7-13(8-10-18)11-3-5-12(6-4-11)14(15)16/h3-6H,2,7-10H2,1H3
InChIKeyMXNDPAMSUWRNPB-UHFFFAOYSA-N
XLogP2.80
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
4-ethyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid
CID 63126114
ethane;methanol;4-(4-nitrophenyl)morpholine
CID 177318557
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
1-[4-(4-nitrophenyl)phenyl]piperidine
CID 22899688
N,N-diethyl-4-(4-nitrophenyl)piperazine-1-sulfonamide
CID 31753109
N,N-diethyl-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2988792
N,N-diethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 141409024
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
1-(4-nitrophenyl)piperidin-4-amine
CID 12050747
1-methanidyl-4-(4-nitrophenyl)piperazin-1-ium
CID 20723203

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(4-nitrophenyl)-1,4λ5-azaphosphinane 4-oxide?
The IUPAC name of 4-ethyl-1-(4-nitrophenyl)-1,4λ5-azaphosphinane 4-oxide (CID 58071323) is 4-ethyl-1-(4-nitrophenyl)-1,4λ5-azaphosphinane 4-oxide.
What is the SMILES notation for 4-ethyl-1-(4-nitrophenyl)-1,4λ5-azaphosphinane 4-oxide?
The canonical SMILES for 4-ethyl-1-(4-nitrophenyl)-1,4λ5-azaphosphinane 4-oxide is CCP1(=O)CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 4-ethyl-1-(4-nitrophenyl)-1,4λ5-azaphosphinane 4-oxide?
The InChIKey is MXNDPAMSUWRNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2O3P/c1-2-18(17)9-7-13(8-10-18)11-3-5-12(6-4-11)14(15)16/h3-6H,2,7-10H2,1H3.
What are the key properties of 4-ethyl-1-(4-nitrophenyl)-1,4λ5-azaphosphinane 4-oxide?
4-ethyl-1-(4-nitrophenyl)-1,4λ5-azaphosphinane 4-oxide has a molecular weight of 268.25 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(4-nitrophenyl)-1,4λ5-azaphosphinane 4-oxide is sourced from PubChem (CID 58071323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).