4-(2-nitrophenyl)-2-nitrosobutanoic acid

C10H10N2O5 — CID 57027071

IUPAC4-(2-nitrophenyl)-2-nitrosobutanoic acid
SMILESO=NC(CCc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H10N2O5/c13-10(14)8(11-15)6-5-7-3-1-2-4-9(7)12(16)17/h1-4,8H,5-6H2,(H,13,14)
InChIKeyWUQWZDFNZGRQHH-UHFFFAOYSA-N
MW238.20 g/mol
LogP1.75
Rot. Bonds6

About 4-(2-nitrophenyl)-2-nitrosobutanoic acid

4-(2-nitrophenyl)-2-nitrosobutanoic acid (PubChem CID 57027071) has the molecular formula C10H10N2O5 and a molecular weight of 238.20 g/mol. Its IUPAC name is 4-(2-nitrophenyl)-2-nitrosobutanoic acid.

Molecular Properties

Compound Name4-(2-nitrophenyl)-2-nitrosobutanoic acid
PubChem CID57027071
Molecular FormulaC10H10N2O5
Molecular Weight238.20 g/mol
Exact Mass238.06
IUPAC Name4-(2-nitrophenyl)-2-nitrosobutanoic acid
SMILESO=NC(CCc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H10N2O5/c13-10(14)8(11-15)6-5-7-3-1-2-4-9(7)12(16)17/h1-4,8H,5-6H2,(H,13,14)
InChIKeyWUQWZDFNZGRQHH-UHFFFAOYSA-N
XLogP1.75
TPSA109.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 51.75
H-Bond Donors ≤ 51
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'}

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Related Compounds

4-(1-nitronaphthalen-2-yl)-2-nitrosobutanoic acid
CID 57292960
2-(2-nitrophenyl)-N-oxoacetamide
CID 174738474
(2S)-2-[4-(2-nitrophenyl)butan-2-ylamino]hexanoic acid
CID 122044756
(2S)-4-(2-nitrophenyl)butan-2-amine
CID 93264337
(2S)-2-amino-N-[2-(2-nitrophenyl)ethyl]propanamide;hydrochloride
CID 119334599
3-methyl-2-[2-(2-nitrophenyl)ethylsulfinyl]butanoic acid
CID 105355842
2-(2-nitrophenyl)-1-phenylethanone
CID 2754368
(2-nitrophenyl)methanol
CID 11923
1,1,1-trifluoro-4-(2-nitrophenyl)butan-2-amine
CID 117047399
(2Z)-2-hydroxyimino-3-(2-nitrophenyl)propanoic acid
CID 6400570
1-(4-chloro-3-methylpentyl)-2-nitrobenzene
CID 63062823
(2S)-2-azaniumyl-3-(2-nitrophenyl)propanoate
CID 6992717

Frequently Asked Questions

What is the IUPAC name of 4-(2-nitrophenyl)-2-nitrosobutanoic acid?
The IUPAC name of 4-(2-nitrophenyl)-2-nitrosobutanoic acid (CID 57027071) is 4-(2-nitrophenyl)-2-nitrosobutanoic acid.
What is the SMILES notation for 4-(2-nitrophenyl)-2-nitrosobutanoic acid?
The canonical SMILES for 4-(2-nitrophenyl)-2-nitrosobutanoic acid is O=NC(CCc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 4-(2-nitrophenyl)-2-nitrosobutanoic acid?
The InChIKey is WUQWZDFNZGRQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O5/c13-10(14)8(11-15)6-5-7-3-1-2-4-9(7)12(16)17/h1-4,8H,5-6H2,(H,13,14).
What are the key properties of 4-(2-nitrophenyl)-2-nitrosobutanoic acid?
4-(2-nitrophenyl)-2-nitrosobutanoic acid has a molecular weight of 238.20 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitrophenyl)-2-nitrosobutanoic acid is sourced from PubChem (CID 57027071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).