2-[1-[(2-iodo-5-nitrobenzoyl)amino]cyclobutyl]acetic acid

C13H13IN2O5 — CID 103790767

IUPAC2-[1-[(2-iodo-5-nitrobenzoyl)amino]cyclobutyl]acetic acid
SMILESO=C(O)CC1(NC(=O)c2cc([N+](=O)[O-])ccc2I)CCC1
InChIInChI=1S/C13H13IN2O5/c14-10-3-2-8(16(20)21)6-9(10)12(19)15-13(4-1-5-13)7-11(17)18/h2-3,6H,1,4-5,7H2,(H,15,19)(H,17,18)
InChIKeyRPXSFBLQXPKEKS-UHFFFAOYSA-N
MW404.16 g/mol
LogP2.33
Rot. Bonds5

About 2-[1-[(2-iodo-5-nitrobenzoyl)amino]cyclobutyl]acetic acid

2-[1-[(2-iodo-5-nitrobenzoyl)amino]cyclobutyl]acetic acid (PubChem CID 103790767) has the molecular formula C13H13IN2O5 and a molecular weight of 404.16 g/mol. Its IUPAC name is 2-[1-[(2-iodo-5-nitrobenzoyl)amino]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-iodo-5-nitrobenzoyl)amino]cyclobutyl]acetic acid
PubChem CID103790767
Molecular FormulaC13H13IN2O5
Molecular Weight404.16 g/mol
Exact Mass403.99
IUPAC Name2-[1-[(2-iodo-5-nitrobenzoyl)amino]cyclobutyl]acetic acid
SMILESO=C(O)CC1(NC(=O)c2cc([N+](=O)[O-])ccc2I)CCC1
InChIInChI=1S/C13H13IN2O5/c14-10-3-2-8(16(20)21)6-9(10)12(19)15-13(4-1-5-13)7-11(17)18/h2-3,6H,1,4-5,7H2,(H,15,19)(H,17,18)
InChIKeyRPXSFBLQXPKEKS-UHFFFAOYSA-N
XLogP2.33
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.16
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(5-chloro-2-iodobenzoyl)amino]cyclohexyl]acetic acid
CID 103790760
2-iodo-N-[(1-methylcyclobutyl)methyl]-5-nitrobenzamide
CID 113251845
2-iodo-N-(4-methyloxan-4-yl)-5-nitrobenzamide
CID 115759649
2-[1-[(4-fluoro-2-iodobenzoyl)amino]cyclobutyl]acetic acid
CID 103790762
N-[1-(hydroxymethyl)cyclopentyl]-2-methoxy-5-nitrobenzamide
CID 62518781
2-[1-(4-nitroanilino)cyclobutyl]acetic acid
CID 79845223
2-iodo-5-nitrobenzoic acid
CID 3848745
N-(3-ethylpentan-3-yl)-2-iodo-5-nitrobenzamide
CID 65039144
N-cyclobutyl-2-iodo-5-nitrobenzamide
CID 62416139
3-[(2-iodo-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 103791319
N-[1-(aminomethyl)cyclopentyl]-2-fluoro-4-nitrobenzamide;hydrochloride
CID 119567681
N-[1-(hydroxymethyl)cyclobutyl]-3-nitrobenzamide
CID 115878142

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-iodo-5-nitrobenzoyl)amino]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[(2-iodo-5-nitrobenzoyl)amino]cyclobutyl]acetic acid (CID 103790767) is 2-[1-[(2-iodo-5-nitrobenzoyl)amino]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[(2-iodo-5-nitrobenzoyl)amino]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[(2-iodo-5-nitrobenzoyl)amino]cyclobutyl]acetic acid is O=C(O)CC1(NC(=O)c2cc([N+](=O)[O-])ccc2I)CCC1.
What is the InChIKey of 2-[1-[(2-iodo-5-nitrobenzoyl)amino]cyclobutyl]acetic acid?
The InChIKey is RPXSFBLQXPKEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN2O5/c14-10-3-2-8(16(20)21)6-9(10)12(19)15-13(4-1-5-13)7-11(17)18/h2-3,6H,1,4-5,7H2,(H,15,19)(H,17,18).
What are the key properties of 2-[1-[(2-iodo-5-nitrobenzoyl)amino]cyclobutyl]acetic acid?
2-[1-[(2-iodo-5-nitrobenzoyl)amino]cyclobutyl]acetic acid has a molecular weight of 404.16 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-iodo-5-nitrobenzoyl)amino]cyclobutyl]acetic acid is sourced from PubChem (CID 103790767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).