3-aminopropyl-dihydroxy-(4-methoxy-3-nitrobenzoyl)phosphanium

C11H16N2O6P+ — CID 123215896

IUPAC3-aminopropyl-dihydroxy-(4-methoxy-3-nitrobenzoyl)phosphanium
SMILESCOc1ccc(C(=O)[P+](O)(O)CCCN)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O6P/c1-19-10-4-3-8(7-9(10)13(15)16)11(14)20(17,18)6-2-5-12/h3-4,7,17-18H,2,5-6,12H2,1H3/q+1
InChIKeyZBRVJJGYMLLMHF-UHFFFAOYSA-N
MW303.23 g/mol
LogP0.92
Rot. Bonds7

About 3-aminopropyl-dihydroxy-(4-methoxy-3-nitrobenzoyl)phosphanium

3-aminopropyl-dihydroxy-(4-methoxy-3-nitrobenzoyl)phosphanium (PubChem CID 123215896) has the molecular formula C11H16N2O6P+ and a molecular weight of 303.23 g/mol. Its IUPAC name is 3-aminopropyl-dihydroxy-(4-methoxy-3-nitrobenzoyl)phosphanium.

Molecular Properties

Compound Name3-aminopropyl-dihydroxy-(4-methoxy-3-nitrobenzoyl)phosphanium
PubChem CID123215896
Molecular FormulaC11H16N2O6P+
Molecular Weight303.23 g/mol
Exact Mass303.07
IUPAC Name3-aminopropyl-dihydroxy-(4-methoxy-3-nitrobenzoyl)phosphanium
SMILESCOc1ccc(C(=O)[P+](O)(O)CCCN)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O6P/c1-19-10-4-3-8(7-9(10)13(15)16)11(14)20(17,18)6-2-5-12/h3-4,7,17-18H,2,5-6,12H2,1H3/q+1
InChIKeyZBRVJJGYMLLMHF-UHFFFAOYSA-N
XLogP0.92
TPSA135.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

N-(3-aminopropyl)-4-methoxy-N-methyl-3-nitrobenzamide
CID 81483289
2-amino-1-(4-methoxy-3-nitrophenyl)ethanone
CID 7176072
(1R)-1-(4-methoxy-3-nitrophenyl)butane-1,4-diamine
CID 171202812
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
[(3S)-3-amino-3-carboxypropyl]-dihydroxy-(4-hydroxy-3-methoxy-5-nitrobenzoyl)phosphanium
CID 90913770
N-[(2R)-2-hydroxypropyl]-4-methoxy-3-nitrobenzamide
CID 83031412
diethyl 2-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]propanedioate
CID 102243694
N-(5-chloropentan-2-yl)-4-methoxy-3-nitrobenzamide
CID 114305964
3-bromo-1-(4-methoxy-3-nitrophenyl)propan-1-one
CID 82136360
[4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 119663992
methyl (2R)-2-[(4-methoxy-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 40818518
3-methoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]propanoic acid
CID 81084501

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl-dihydroxy-(4-methoxy-3-nitrobenzoyl)phosphanium?
The IUPAC name of 3-aminopropyl-dihydroxy-(4-methoxy-3-nitrobenzoyl)phosphanium (CID 123215896) is 3-aminopropyl-dihydroxy-(4-methoxy-3-nitrobenzoyl)phosphanium.
What is the SMILES notation for 3-aminopropyl-dihydroxy-(4-methoxy-3-nitrobenzoyl)phosphanium?
The canonical SMILES for 3-aminopropyl-dihydroxy-(4-methoxy-3-nitrobenzoyl)phosphanium is COc1ccc(C(=O)[P+](O)(O)CCCN)cc1[N+](=O)[O-].
What is the InChIKey of 3-aminopropyl-dihydroxy-(4-methoxy-3-nitrobenzoyl)phosphanium?
The InChIKey is ZBRVJJGYMLLMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O6P/c1-19-10-4-3-8(7-9(10)13(15)16)11(14)20(17,18)6-2-5-12/h3-4,7,17-18H,2,5-6,12H2,1H3/q+1.
What are the key properties of 3-aminopropyl-dihydroxy-(4-methoxy-3-nitrobenzoyl)phosphanium?
3-aminopropyl-dihydroxy-(4-methoxy-3-nitrobenzoyl)phosphanium has a molecular weight of 303.23 g/mol, XLogP of 0.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl-dihydroxy-(4-methoxy-3-nitrobenzoyl)phosphanium is sourced from PubChem (CID 123215896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).