4-(1-nitronaphthalen-2-yl)-2-nitrosobutanoic acid

C14H12N2O5 — CID 57292960

IUPAC4-(1-nitronaphthalen-2-yl)-2-nitrosobutanoic acid
SMILESO=NC(CCc1ccc2ccccc2c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H12N2O5/c17-14(18)12(15-19)8-7-10-6-5-9-3-1-2-4-11(9)13(10)16(20)21/h1-6,12H,7-8H2,(H,17,18)
InChIKeyVVRLJYDCTZKNNE-UHFFFAOYSA-N
MW288.26 g/mol
LogP2.90
Rot. Bonds6

About 4-(1-nitronaphthalen-2-yl)-2-nitrosobutanoic acid

4-(1-nitronaphthalen-2-yl)-2-nitrosobutanoic acid (PubChem CID 57292960) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is 4-(1-nitronaphthalen-2-yl)-2-nitrosobutanoic acid.

Molecular Properties

Compound Name4-(1-nitronaphthalen-2-yl)-2-nitrosobutanoic acid
PubChem CID57292960
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Name4-(1-nitronaphthalen-2-yl)-2-nitrosobutanoic acid
SMILESO=NC(CCc1ccc2ccccc2c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H12N2O5/c17-14(18)12(15-19)8-7-10-6-5-9-3-1-2-4-11(9)13(10)16(20)21/h1-6,12H,7-8H2,(H,17,18)
InChIKeyVVRLJYDCTZKNNE-UHFFFAOYSA-N
XLogP2.90
TPSA109.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 52.90
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-(2-nitrophenyl)-2-nitrosobutanoic acid
CID 57027071
2-(1-nitronaphthalen-2-yl)ethanol
CID 121008268
2-(2-bromoethyl)-1-nitronaphthalene
CID 18370855
1-nitro-2-propylnaphthalene
CID 19077753
(1-nitronaphthalen-2-yl)methyl-triphenylphosphanium
CID 71338092
methyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate
CID 73432749
benzyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate
CID 73432758
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-nitronaphthalen-2-yl)propanoic acid
CID 170880797
acetic acid;1-nitronaphthalen-2-amine
CID 22097140
1-(1-nitronaphthalen-2-yl)ethanone
CID 167328369
methyl (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-(1-nitronaphthalen-2-yl)propanoate
CID 102398812
2-methylsulfanyl-1-nitronaphthalene
CID 13221798

Frequently Asked Questions

What is the IUPAC name of 4-(1-nitronaphthalen-2-yl)-2-nitrosobutanoic acid?
The IUPAC name of 4-(1-nitronaphthalen-2-yl)-2-nitrosobutanoic acid (CID 57292960) is 4-(1-nitronaphthalen-2-yl)-2-nitrosobutanoic acid.
What is the SMILES notation for 4-(1-nitronaphthalen-2-yl)-2-nitrosobutanoic acid?
The canonical SMILES for 4-(1-nitronaphthalen-2-yl)-2-nitrosobutanoic acid is O=NC(CCc1ccc2ccccc2c1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 4-(1-nitronaphthalen-2-yl)-2-nitrosobutanoic acid?
The InChIKey is VVRLJYDCTZKNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c17-14(18)12(15-19)8-7-10-6-5-9-3-1-2-4-11(9)13(10)16(20)21/h1-6,12H,7-8H2,(H,17,18).
What are the key properties of 4-(1-nitronaphthalen-2-yl)-2-nitrosobutanoic acid?
4-(1-nitronaphthalen-2-yl)-2-nitrosobutanoic acid has a molecular weight of 288.26 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-nitronaphthalen-2-yl)-2-nitrosobutanoic acid is sourced from PubChem (CID 57292960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).