1-[(4-iodo-2-nitroanilino)methyl]cyclobutane-1-carboxylic acid

C12H13IN2O4 — CID 113311123

IUPAC1-[(4-iodo-2-nitroanilino)methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(CNc2ccc(I)cc2[N+](=O)[O-])CCC1
InChIInChI=1S/C12H13IN2O4/c13-8-2-3-9(10(6-8)15(18)19)14-7-12(11(16)17)4-1-5-12/h2-3,6,14H,1,4-5,7H2,(H,16,17)
InChIKeyULADKFGCGOEIQN-UHFFFAOYSA-N
MW376.15 g/mol
LogP2.87
Rot. Bonds5

About 1-[(4-iodo-2-nitroanilino)methyl]cyclobutane-1-carboxylic acid

1-[(4-iodo-2-nitroanilino)methyl]cyclobutane-1-carboxylic acid (PubChem CID 113311123) has the molecular formula C12H13IN2O4 and a molecular weight of 376.15 g/mol. Its IUPAC name is 1-[(4-iodo-2-nitroanilino)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-iodo-2-nitroanilino)methyl]cyclobutane-1-carboxylic acid
PubChem CID113311123
Molecular FormulaC12H13IN2O4
Molecular Weight376.15 g/mol
Exact Mass375.99
IUPAC Name1-[(4-iodo-2-nitroanilino)methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(CNc2ccc(I)cc2[N+](=O)[O-])CCC1
InChIInChI=1S/C12H13IN2O4/c13-8-2-3-9(10(6-8)15(18)19)14-7-12(11(16)17)4-1-5-12/h2-3,6,14H,1,4-5,7H2,(H,16,17)
InChIKeyULADKFGCGOEIQN-UHFFFAOYSA-N
XLogP2.87
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.15
LogP ≤ 52.87
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

1-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436134
1-[(4-methyl-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436204
1-[(5-methyl-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433281
1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433287
1-[(2-fluoro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433256
1-[(2-chloro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433293
1-[(5-chloro-4-fluoro-2-nitroanilino)methyl]cyclopropane-1-carboxylic acid
CID 114089190
4-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
CID 79526020
N-(4-iodo-2-nitrophenyl)benzamide
CID 177460424
N-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66082684
1-[(4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433296
[4-(4-iodo-2-nitroanilino)oxan-4-yl]methanol
CID 106299967

Frequently Asked Questions

What is the IUPAC name of 1-[(4-iodo-2-nitroanilino)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(4-iodo-2-nitroanilino)methyl]cyclobutane-1-carboxylic acid (CID 113311123) is 1-[(4-iodo-2-nitroanilino)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-iodo-2-nitroanilino)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(4-iodo-2-nitroanilino)methyl]cyclobutane-1-carboxylic acid is O=C(O)C1(CNc2ccc(I)cc2[N+](=O)[O-])CCC1.
What is the InChIKey of 1-[(4-iodo-2-nitroanilino)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is ULADKFGCGOEIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2O4/c13-8-2-3-9(10(6-8)15(18)19)14-7-12(11(16)17)4-1-5-12/h2-3,6,14H,1,4-5,7H2,(H,16,17).
What are the key properties of 1-[(4-iodo-2-nitroanilino)methyl]cyclobutane-1-carboxylic acid?
1-[(4-iodo-2-nitroanilino)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 376.15 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-iodo-2-nitroanilino)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 113311123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).