pentyl 4-amino-3-iodobenzoate

C12H16INO2 — CID 44829102

IUPACpentyl 4-amino-3-iodobenzoate
SMILESCCCCCOC(=O)c1ccc(N)c(I)c1
InChIInChI=1S/C12H16INO2/c1-2-3-4-7-16-12(15)9-5-6-11(14)10(13)8-9/h5-6,8H,2-4,7,14H2,1H3
InChIKeyNDFXZCWMHBUJCD-UHFFFAOYSA-N
MW333.17 g/mol
LogP3.22
Rot. Bonds5

About pentyl 4-amino-3-iodobenzoate

pentyl 4-amino-3-iodobenzoate (PubChem CID 44829102) has the molecular formula C12H16INO2 and a molecular weight of 333.17 g/mol. Its IUPAC name is pentyl 4-amino-3-iodobenzoate.

Molecular Properties

Compound Namepentyl 4-amino-3-iodobenzoate
PubChem CID44829102
Molecular FormulaC12H16INO2
Molecular Weight333.17 g/mol
Exact Mass333.02
IUPAC Namepentyl 4-amino-3-iodobenzoate
SMILESCCCCCOC(=O)c1ccc(N)c(I)c1
InChIInChI=1S/C12H16INO2/c1-2-3-4-7-16-12(15)9-5-6-11(14)10(13)8-9/h5-6,8H,2-4,7,14H2,1H3
InChIKeyNDFXZCWMHBUJCD-UHFFFAOYSA-N
XLogP3.22
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

nonyl 4-amino-3-methylbenzoate
CID 63450150
hexadecyl 4-amino-3-methoxybenzoate
CID 154161759
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
butyl 4-amino-3-hydroxybenzoate
CID 10727111
hexadecyl 4-iodobenzoate
CID 68623259
pentyl 4-amino-3-nitrobenzoate
CID 14047496
hexyl 3-amino-4-methoxybenzoate
CID 61310261
tetradecyl 4-aminobenzoate
CID 66970570
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
decyl 3,4-dihydroxybenzoate
CID 10063047
tritetradecyl benzene-1,2,4-tricarboxylate
CID 69497477

Frequently Asked Questions

What is the IUPAC name of pentyl 4-amino-3-iodobenzoate?
The IUPAC name of pentyl 4-amino-3-iodobenzoate (CID 44829102) is pentyl 4-amino-3-iodobenzoate.
What is the SMILES notation for pentyl 4-amino-3-iodobenzoate?
The canonical SMILES for pentyl 4-amino-3-iodobenzoate is CCCCCOC(=O)c1ccc(N)c(I)c1.
What is the InChIKey of pentyl 4-amino-3-iodobenzoate?
The InChIKey is NDFXZCWMHBUJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO2/c1-2-3-4-7-16-12(15)9-5-6-11(14)10(13)8-9/h5-6,8H,2-4,7,14H2,1H3.
What are the key properties of pentyl 4-amino-3-iodobenzoate?
pentyl 4-amino-3-iodobenzoate has a molecular weight of 333.17 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-amino-3-iodobenzoate is sourced from PubChem (CID 44829102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).