(5-amino-2-nitrophenyl)-butoxy-oxophosphanium

C10H14N2O4P+ — CID 89203200

IUPAC(5-amino-2-nitrophenyl)-butoxy-oxophosphanium
SMILESCCCCO[P+](=O)c1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O4P/c1-2-3-6-16-17(15)10-7-8(11)4-5-9(10)12(13)14/h4-5,7H,2-3,6,11H2,1H3/q+1
InChIKeyTZZFMESBVPBUCK-UHFFFAOYSA-N
MW257.21 g/mol
LogP2.36
Rot. Bonds6

About (5-amino-2-nitrophenyl)-butoxy-oxophosphanium

(5-amino-2-nitrophenyl)-butoxy-oxophosphanium (PubChem CID 89203200) has the molecular formula C10H14N2O4P+ and a molecular weight of 257.21 g/mol. Its IUPAC name is (5-amino-2-nitrophenyl)-butoxy-oxophosphanium.

Molecular Properties

Compound Name(5-amino-2-nitrophenyl)-butoxy-oxophosphanium
PubChem CID89203200
Molecular FormulaC10H14N2O4P+
Molecular Weight257.21 g/mol
Exact Mass257.07
IUPAC Name(5-amino-2-nitrophenyl)-butoxy-oxophosphanium
SMILESCCCCO[P+](=O)c1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O4P/c1-2-3-6-16-17(15)10-7-8(11)4-5-9(10)12(13)14/h4-5,7H,2-3,6,11H2,1H3/q+1
InChIKeyTZZFMESBVPBUCK-UHFFFAOYSA-N
XLogP2.36
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

5-amino-N-(2-butoxyethyl)-2-nitrobenzamide
CID 62186340
4-nitro-3-[(2S)-octan-2-yl]oxyaniline
CID 140969762
ethane;ethoxy-[5-(methanesulfonamido)-2-nitrophenyl]-oxophosphanium
CID 67101710
3-ethylsulfanyl-4-nitroaniline
CID 19431123
4-(butoxymethyl)-2-nitroaniline
CID 62195712
5-butoxy-2-nitrobenzamide
CID 70418423
4-ethoxy-3-nitroaniline;hydrochloride
CID 171316041
2-butoxy-1,3,5-trinitrobenzene
CID 13463049
4-nitro-3-[(4S)-4-propoxyazepan-1-yl]aniline
CID 124626175
3-N-methyl-4-nitrobenzene-1,3-diamine
CID 54558907
butyl 3-formyl-4-nitrobenzoate
CID 91501661
5-heptoxy-2-nitrobenzonitrile
CID 115501456

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-nitrophenyl)-butoxy-oxophosphanium?
The IUPAC name of (5-amino-2-nitrophenyl)-butoxy-oxophosphanium (CID 89203200) is (5-amino-2-nitrophenyl)-butoxy-oxophosphanium.
What is the SMILES notation for (5-amino-2-nitrophenyl)-butoxy-oxophosphanium?
The canonical SMILES for (5-amino-2-nitrophenyl)-butoxy-oxophosphanium is CCCCO[P+](=O)c1cc(N)ccc1[N+](=O)[O-].
What is the InChIKey of (5-amino-2-nitrophenyl)-butoxy-oxophosphanium?
The InChIKey is TZZFMESBVPBUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4P/c1-2-3-6-16-17(15)10-7-8(11)4-5-9(10)12(13)14/h4-5,7H,2-3,6,11H2,1H3/q+1.
What are the key properties of (5-amino-2-nitrophenyl)-butoxy-oxophosphanium?
(5-amino-2-nitrophenyl)-butoxy-oxophosphanium has a molecular weight of 257.21 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-nitrophenyl)-butoxy-oxophosphanium is sourced from PubChem (CID 89203200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).