butyl-(2-butyl-3-nitrophenoxy)phosphinic acid

C14H22NO5P — CID 54481294

IUPACbutyl-(2-butyl-3-nitrophenoxy)phosphinic acid
SMILESCCCCc1c(OP(=O)(O)CCCC)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H22NO5P/c1-3-5-8-12-13(15(16)17)9-7-10-14(12)20-21(18,19)11-6-4-2/h7,9-10H,3-6,8,11H2,1-2H3,(H,18,19)
InChIKeyXPDXMFIGVPQBEH-UHFFFAOYSA-N
MW315.31 g/mol
LogP4.30
Rot. Bonds9

About butyl-(2-butyl-3-nitrophenoxy)phosphinic acid

butyl-(2-butyl-3-nitrophenoxy)phosphinic acid (PubChem CID 54481294) has the molecular formula C14H22NO5P and a molecular weight of 315.31 g/mol. Its IUPAC name is butyl-(2-butyl-3-nitrophenoxy)phosphinic acid.

Molecular Properties

Compound Namebutyl-(2-butyl-3-nitrophenoxy)phosphinic acid
PubChem CID54481294
Molecular FormulaC14H22NO5P
Molecular Weight315.31 g/mol
Exact Mass315.12
IUPAC Namebutyl-(2-butyl-3-nitrophenoxy)phosphinic acid
SMILESCCCCc1c(OP(=O)(O)CCCC)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H22NO5P/c1-3-5-8-12-13(15(16)17)9-7-10-14(12)20-21(18,19)11-6-4-2/h7,9-10H,3-6,8,11H2,1-2H3,(H,18,19)
InChIKeyXPDXMFIGVPQBEH-UHFFFAOYSA-N
XLogP4.30
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

2-butyl-3,6-dinitrophenol
CID 101292289
2-(3-bromopropyl)-1-[2-(3-bromopropyl)-3-nitrophenoxy]-3-nitrobenzene
CID 141129742
2-dodecyl-3-nitrobenzamide
CID 151255617
(2,3-dipropylphenoxy)-(4-oxobutyl)phosphinic acid
CID 87673293
2-(2-ethoxy-6-nitrophenyl)acetic acid
CID 84689611
(2-methoxy-3-nitrophenyl) dihydrogen phosphate
CID 172766793
1-[butyl(methoxy)phosphoryl]-2-nitrobenzene
CID 117059286
2-nitro-6-octadecoxybenzoic acid
CID 68844040
(2,6-dinitrophenyl)methyl N,N-dibutylcarbamate
CID 58710937
(2-methyl-3-nitrophenoxy)-[4-oxo-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
CID 87063300
N-hexadecyl-2-methyl-6-nitrobenzamide
CID 173399090
(2-nitrophenyl) hexadecanoate
CID 4072416

Frequently Asked Questions

What is the IUPAC name of butyl-(2-butyl-3-nitrophenoxy)phosphinic acid?
The IUPAC name of butyl-(2-butyl-3-nitrophenoxy)phosphinic acid (CID 54481294) is butyl-(2-butyl-3-nitrophenoxy)phosphinic acid.
What is the SMILES notation for butyl-(2-butyl-3-nitrophenoxy)phosphinic acid?
The canonical SMILES for butyl-(2-butyl-3-nitrophenoxy)phosphinic acid is CCCCc1c(OP(=O)(O)CCCC)cccc1[N+](=O)[O-].
What is the InChIKey of butyl-(2-butyl-3-nitrophenoxy)phosphinic acid?
The InChIKey is XPDXMFIGVPQBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22NO5P/c1-3-5-8-12-13(15(16)17)9-7-10-14(12)20-21(18,19)11-6-4-2/h7,9-10H,3-6,8,11H2,1-2H3,(H,18,19).
What are the key properties of butyl-(2-butyl-3-nitrophenoxy)phosphinic acid?
butyl-(2-butyl-3-nitrophenoxy)phosphinic acid has a molecular weight of 315.31 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-(2-butyl-3-nitrophenoxy)phosphinic acid is sourced from PubChem (CID 54481294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).