2-(4-nitrophenyl)butanedioate

C10H7NO6-2 — CID 4632512

IUPAC2-(4-nitrophenyl)butanedioate
SMILESO=C([O-])CC(C(=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9NO6/c12-9(13)5-8(10(14)15)6-1-3-7(4-2-6)11(16)17/h1-4,8H,5H2,(H,12,13)(H,14,15)/p-2
InChIKeyHGBMGRXIQJGDDO-UHFFFAOYSA-L
MW237.17 g/mol
LogP-1.43
Rot. Bonds5

About 2-(4-nitrophenyl)butanedioate

2-(4-nitrophenyl)butanedioate (PubChem CID 4632512) has the molecular formula C10H7NO6-2 and a molecular weight of 237.17 g/mol. Its IUPAC name is 2-(4-nitrophenyl)butanedioate.

Molecular Properties

Compound Name2-(4-nitrophenyl)butanedioate
PubChem CID4632512
Molecular FormulaC10H7NO6-2
Molecular Weight237.17 g/mol
Exact Mass237.03
IUPAC Name2-(4-nitrophenyl)butanedioate
SMILESO=C([O-])CC(C(=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9NO6/c12-9(13)5-8(10(14)15)6-1-3-7(4-2-6)11(16)17/h1-4,8H,5H2,(H,12,13)(H,14,15)/p-2
InChIKeyHGBMGRXIQJGDDO-UHFFFAOYSA-L
XLogP-1.43
TPSA123.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.17
LogP ≤ 5-1.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-methyl-2-(4-nitrophenyl)butanoate
CID 6953073
bis(4-nitrophenyl)methanol
CID 12768612
2,2-bis(4-nitrophenyl)acetic acid
CID 12768595
methyl 2,4-bis(4-nitrophenyl)-4-oxobutanoate
CID 10133009
4-cyano-3-(4-nitrophenyl)-4-phenylbutanoic acid
CID 12834912
(2R)-2-bromo-2-(4-nitrophenyl)acetyl chloride
CID 101030813
N-ethyl-2-(4-nitrophenyl)butanamide
CID 20667169
(2R)-2-(4-propoxyphenyl)butanedioate
CID 7037635
sodium;2-chloroacetate;1,4-dinitrobenzene
CID 88733321
disodium;2-(3-nitro-1H-pyrrol-2-yl)butanedioate
CID 141171644
2-(4-nitrophenyl)heptanoic acid
CID 18177956
propan-2-yl 2-(4-nitrophenyl)butanoate
CID 70365783

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)butanedioate?
The IUPAC name of 2-(4-nitrophenyl)butanedioate (CID 4632512) is 2-(4-nitrophenyl)butanedioate.
What is the SMILES notation for 2-(4-nitrophenyl)butanedioate?
The canonical SMILES for 2-(4-nitrophenyl)butanedioate is O=C([O-])CC(C(=O)[O-])c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)butanedioate?
The InChIKey is HGBMGRXIQJGDDO-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H9NO6/c12-9(13)5-8(10(14)15)6-1-3-7(4-2-6)11(16)17/h1-4,8H,5H2,(H,12,13)(H,14,15)/p-2.
What are the key properties of 2-(4-nitrophenyl)butanedioate?
2-(4-nitrophenyl)butanedioate has a molecular weight of 237.17 g/mol, XLogP of -1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)butanedioate is sourced from PubChem (CID 4632512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).