phosphono 4-(2-nitrophenyl)butanoate

C10H12NO7P — CID 175249180

IUPACphosphono 4-(2-nitrophenyl)butanoate
SMILESO=C(CCCc1ccccc1[N+](=O)[O-])OP(=O)(O)O
InChIInChI=1S/C10H12NO7P/c12-10(18-19(15,16)17)7-3-5-8-4-1-2-6-9(8)11(13)14/h1-2,4,6H,3,5,7H2,(H2,15,16,17)
InChIKeyDBVKAWUWCKEMTI-UHFFFAOYSA-N
MW289.18 g/mol
LogP1.55
Rot. Bonds6

About phosphono 4-(2-nitrophenyl)butanoate

phosphono 4-(2-nitrophenyl)butanoate (PubChem CID 175249180) has the molecular formula C10H12NO7P and a molecular weight of 289.18 g/mol. Its IUPAC name is phosphono 4-(2-nitrophenyl)butanoate.

Molecular Properties

Compound Namephosphono 4-(2-nitrophenyl)butanoate
PubChem CID175249180
Molecular FormulaC10H12NO7P
Molecular Weight289.18 g/mol
Exact Mass289.04
IUPAC Namephosphono 4-(2-nitrophenyl)butanoate
SMILESO=C(CCCc1ccccc1[N+](=O)[O-])OP(=O)(O)O
InChIInChI=1S/C10H12NO7P/c12-10(18-19(15,16)17)7-3-5-8-4-1-2-6-9(8)11(13)14/h1-2,4,6H,3,5,7H2,(H2,15,16,17)
InChIKeyDBVKAWUWCKEMTI-UHFFFAOYSA-N
XLogP1.55
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.18
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-nitrophenyl)methyl dihydrogen phosphate
CID 54116745
1-(2-nitrophenyl)heptan-4-one
CID 63061957
N-benzyl-4-(2-nitrophenyl)butanamide
CID 118501248
2-(2-nitrophenyl)ethyl hydrogen phosphate
CID 173144888
ethane;1-(3-methoxypropyl)-2-nitrobenzene
CID 91018205
3-(2-nitrophenyl)propan-1-amine
CID 15715793
fluoro 2-(2-nitrophenyl)acetate
CID 174655979
methyl 2-(2-nitrophenyl)acetate
CID 520464
methyl 3-(2-nitrophenyl)propanoate;3-(2-nitrophenyl)propanoic acid
CID 169232729
phosphono 3-phenylpropanoate
CID 57243225
(2-nitrophenyl)methyl 5-[dichloro(methyl)silyl]pentanoate
CID 68519057
N-(4-anilinophenyl)-4-(2-nitrophenyl)butanamide
CID 141025082

Frequently Asked Questions

What is the IUPAC name of phosphono 4-(2-nitrophenyl)butanoate?
The IUPAC name of phosphono 4-(2-nitrophenyl)butanoate (CID 175249180) is phosphono 4-(2-nitrophenyl)butanoate.
What is the SMILES notation for phosphono 4-(2-nitrophenyl)butanoate?
The canonical SMILES for phosphono 4-(2-nitrophenyl)butanoate is O=C(CCCc1ccccc1[N+](=O)[O-])OP(=O)(O)O.
What is the InChIKey of phosphono 4-(2-nitrophenyl)butanoate?
The InChIKey is DBVKAWUWCKEMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12NO7P/c12-10(18-19(15,16)17)7-3-5-8-4-1-2-6-9(8)11(13)14/h1-2,4,6H,3,5,7H2,(H2,15,16,17).
What are the key properties of phosphono 4-(2-nitrophenyl)butanoate?
phosphono 4-(2-nitrophenyl)butanoate has a molecular weight of 289.18 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono 4-(2-nitrophenyl)butanoate is sourced from PubChem (CID 175249180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).