2-[(3-iodo-5-nitrophenyl)methyl-propylamino]acetic acid

C12H15IN2O4 — CID 122040022

IUPAC2-[(3-iodo-5-nitrophenyl)methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)Cc1cc(I)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15IN2O4/c1-2-3-14(8-12(16)17)7-9-4-10(13)6-11(5-9)15(18)19/h4-6H,2-3,7-8H2,1H3,(H,16,17)
InChIKeySJDGVCQEWWHXHZ-UHFFFAOYSA-N
MW378.17 g/mol
LogP2.50
Rot. Bonds7

About 2-[(3-iodo-5-nitrophenyl)methyl-propylamino]acetic acid

2-[(3-iodo-5-nitrophenyl)methyl-propylamino]acetic acid (PubChem CID 122040022) has the molecular formula C12H15IN2O4 and a molecular weight of 378.17 g/mol. Its IUPAC name is 2-[(3-iodo-5-nitrophenyl)methyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-iodo-5-nitrophenyl)methyl-propylamino]acetic acid
PubChem CID122040022
Molecular FormulaC12H15IN2O4
Molecular Weight378.17 g/mol
Exact Mass378.01
IUPAC Name2-[(3-iodo-5-nitrophenyl)methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)Cc1cc(I)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15IN2O4/c1-2-3-14(8-12(16)17)7-9-4-10(13)6-11(5-9)15(18)19/h4-6H,2-3,7-8H2,1H3,(H,16,17)
InChIKeySJDGVCQEWWHXHZ-UHFFFAOYSA-N
XLogP2.50
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.17
LogP ≤ 52.50
H-Bond Donors ≤ 51
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-[2-hydroxyethyl-[(4-nitrophenyl)methyl]amino]acetic acid
CID 118327152
3-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]propanoic acid
CID 112648189
2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetic acid
CID 81154362
2-[(3-nitrophenyl)methyl-propylamino]ethanol
CID 30981311
2-[(4-methoxyphenyl)methyl-propylamino]acetic acid
CID 55026148
2-[propyl-[(3-propylphenyl)methyl]amino]acetic acid
CID 122040180
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(propyl)amino]acetic acid
CID 39364516
methyl 2-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]acetate
CID 112649064
methyl 2-[ethyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetate
CID 81166191
2-[(6-methoxynaphthalen-2-yl)methyl-propylamino]acetic acid
CID 65064840
2-[2-(2-nitrophenyl)ethyl-propylamino]acetic acid
CID 55218342
2-[(4-methoxycarbonylphenyl)methyl-propylamino]acetic acid
CID 65064783

Frequently Asked Questions

What is the IUPAC name of 2-[(3-iodo-5-nitrophenyl)methyl-propylamino]acetic acid?
The IUPAC name of 2-[(3-iodo-5-nitrophenyl)methyl-propylamino]acetic acid (CID 122040022) is 2-[(3-iodo-5-nitrophenyl)methyl-propylamino]acetic acid.
What is the SMILES notation for 2-[(3-iodo-5-nitrophenyl)methyl-propylamino]acetic acid?
The canonical SMILES for 2-[(3-iodo-5-nitrophenyl)methyl-propylamino]acetic acid is CCCN(CC(=O)O)Cc1cc(I)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-iodo-5-nitrophenyl)methyl-propylamino]acetic acid?
The InChIKey is SJDGVCQEWWHXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2O4/c1-2-3-14(8-12(16)17)7-9-4-10(13)6-11(5-9)15(18)19/h4-6H,2-3,7-8H2,1H3,(H,16,17).
What are the key properties of 2-[(3-iodo-5-nitrophenyl)methyl-propylamino]acetic acid?
2-[(3-iodo-5-nitrophenyl)methyl-propylamino]acetic acid has a molecular weight of 378.17 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-iodo-5-nitrophenyl)methyl-propylamino]acetic acid is sourced from PubChem (CID 122040022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).