2-[1-(4-nitroanilino)cyclobutyl]acetic acid

C12H14N2O4 — CID 79845223

IUPAC2-[1-(4-nitroanilino)cyclobutyl]acetic acid
SMILESO=C(O)CC1(Nc2ccc([N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C12H14N2O4/c15-11(16)8-12(6-1-7-12)13-9-2-4-10(5-3-9)14(17)18/h2-5,13H,1,6-8H2,(H,15,16)
InChIKeyZNJUJPKGLAQWEP-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.40
Rot. Bonds5

About 2-[1-(4-nitroanilino)cyclobutyl]acetic acid

2-[1-(4-nitroanilino)cyclobutyl]acetic acid (PubChem CID 79845223) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-[1-(4-nitroanilino)cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-nitroanilino)cyclobutyl]acetic acid
PubChem CID79845223
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name2-[1-(4-nitroanilino)cyclobutyl]acetic acid
SMILESO=C(O)CC1(Nc2ccc([N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C12H14N2O4/c15-11(16)8-12(6-1-7-12)13-9-2-4-10(5-3-9)14(17)18/h2-5,13H,1,6-8H2,(H,15,16)
InChIKeyZNJUJPKGLAQWEP-UHFFFAOYSA-N
XLogP2.40
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[1-(4-nitroanilino)cyclopentyl]methanol
CID 59683301
[1-(4-nitroanilino)cyclohexyl]methanol
CID 62520982
2-[1-(4-cyanoanilino)cyclobutyl]acetic acid
CID 79845517
2-[1-(4-cyanoanilino)cyclopentyl]acetic acid
CID 64701364
2-[1-(2-fluoro-4-nitroanilino)cyclopentyl]acetic acid
CID 64700773
2-[1-(pyridin-4-ylamino)cyclopentyl]acetic acid
CID 64701158
2-[1-(3-methoxy-4-nitroanilino)cyclopentyl]acetic acid
CID 64700769
1-[2-(4-nitroanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43402804
2-[1-[(2-iodo-5-nitrobenzoyl)amino]cyclobutyl]acetic acid
CID 103790767
2-[1-[(3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid
CID 79846545
1-[(4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433296
2-[1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid
CID 79845326

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-nitroanilino)cyclobutyl]acetic acid?
The IUPAC name of 2-[1-(4-nitroanilino)cyclobutyl]acetic acid (CID 79845223) is 2-[1-(4-nitroanilino)cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-(4-nitroanilino)cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-(4-nitroanilino)cyclobutyl]acetic acid is O=C(O)CC1(Nc2ccc([N+](=O)[O-])cc2)CCC1.
What is the InChIKey of 2-[1-(4-nitroanilino)cyclobutyl]acetic acid?
The InChIKey is ZNJUJPKGLAQWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c15-11(16)8-12(6-1-7-12)13-9-2-4-10(5-3-9)14(17)18/h2-5,13H,1,6-8H2,(H,15,16).
What are the key properties of 2-[1-(4-nitroanilino)cyclobutyl]acetic acid?
2-[1-(4-nitroanilino)cyclobutyl]acetic acid has a molecular weight of 250.25 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-nitroanilino)cyclobutyl]acetic acid is sourced from PubChem (CID 79845223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).