3-iodobenzoic acid;3-iodo-N,N-bis(trideuteriomethyl)benzamide;methane;1,1,1-trideuterio-N-methylmethanamine

C19H26I2N2O3 — CID 159049112

IUPAC3-iodobenzoic acid;3-iodo-N,N-bis(trideuteriomethyl)benzamide;methane;1,1,1-trideuterio-N-methylmethanamine
SMILESC.O=C(O)c1cccc(I)c1.[2H]C([2H])([2H])N(C(=O)c1cccc(I)c1)C([2H])([2H])[2H].[2H]C([2H])([2H])NC
InChIInChI=1S/C9H10INO.C7H5IO2.C2H7N.CH4/c1-11(2)9(12)7-4-3-5-8(10)6-7;8-6-3-1-2-5(4-6)7(9)10;1-3-2;/h3-6H,1-2H3;1-4H,(H,9,10);3H,1-2H3;1H4/i1D3,2D3;;1D3;
InChIKeyJXAPFSAJTZSHLN-YNARBSEYSA-N
MW593.29 g/mol
LogP4.45
Rot. Bonds5

About 3-iodobenzoic acid;3-iodo-N,N-bis(trideuteriomethyl)benzamide;methane;1,1,1-trideuterio-N-methylmethanamine

3-iodobenzoic acid;3-iodo-N,N-bis(trideuteriomethyl)benzamide;methane;1,1,1-trideuterio-N-methylmethanamine (PubChem CID 159049112) has the molecular formula C19H26I2N2O3 and a molecular weight of 593.29 g/mol. Its IUPAC name is 3-iodobenzoic acid;3-iodo-N,N-bis(trideuteriomethyl)benzamide;methane;1,1,1-trideuterio-N-methylmethanamine.

Molecular Properties

Compound Name3-iodobenzoic acid;3-iodo-N,N-bis(trideuteriomethyl)benzamide;methane;1,1,1-trideuterio-N-methylmethanamine
PubChem CID159049112
Molecular FormulaC19H26I2N2O3
Molecular Weight593.29 g/mol
Exact Mass593.06
IUPAC Name3-iodobenzoic acid;3-iodo-N,N-bis(trideuteriomethyl)benzamide;methane;1,1,1-trideuterio-N-methylmethanamine
SMILESC.O=C(O)c1cccc(I)c1.[2H]C([2H])([2H])N(C(=O)c1cccc(I)c1)C([2H])([2H])[2H].[2H]C([2H])([2H])NC
InChIInChI=1S/C9H10INO.C7H5IO2.C2H7N.CH4/c1-11(2)9(12)7-4-3-5-8(10)6-7;8-6-3-1-2-5(4-6)7(9)10;1-3-2;/h3-6H,1-2H3;1-4H,(H,9,10);3H,1-2H3;1H4/i1D3,2D3;;1D3;
InChIKeyJXAPFSAJTZSHLN-YNARBSEYSA-N
XLogP4.45
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.29
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N,N-bis(trideuteriomethyl)benzamide
CID 167709287
CID 90811599
CID 90811599
2-[tert-butyl-(3-iodobenzoyl)amino]acetic acid
CID 79265858
3-[(3-iodophenyl)carbamoylamino]benzoic acid
CID 61193019
3-[ethyl-(3-iodobenzoyl)amino]butanoic acid
CID 62821910
N-(2,2-dimethylpropyl)-3-iodo-N-(2,2,2-trifluoroethyl)benzamide
CID 56531059
3-[(3-iodobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 81368761
N-(4-hydroxyphenyl)-3-iodo-N-methylbenzamide
CID 28887982
N-[(2-hydroxyphenyl)methyl]-3-iodo-N-methylbenzamide
CID 47290646
N-(2-amino-2-methylpropyl)-3-iodobenzamide
CID 81482556
3-methylbenzoic acid
CID 7418
1-(3-iodophenyl)-2-[4-[2-(3-iodophenyl)-2-oxoacetyl]phenyl]ethane-1,2-dione
CID 2850310

Frequently Asked Questions

What is the IUPAC name of 3-iodobenzoic acid;3-iodo-N,N-bis(trideuteriomethyl)benzamide;methane;1,1,1-trideuterio-N-methylmethanamine?
The IUPAC name of 3-iodobenzoic acid;3-iodo-N,N-bis(trideuteriomethyl)benzamide;methane;1,1,1-trideuterio-N-methylmethanamine (CID 159049112) is 3-iodobenzoic acid;3-iodo-N,N-bis(trideuteriomethyl)benzamide;methane;1,1,1-trideuterio-N-methylmethanamine.
What is the SMILES notation for 3-iodobenzoic acid;3-iodo-N,N-bis(trideuteriomethyl)benzamide;methane;1,1,1-trideuterio-N-methylmethanamine?
The canonical SMILES for 3-iodobenzoic acid;3-iodo-N,N-bis(trideuteriomethyl)benzamide;methane;1,1,1-trideuterio-N-methylmethanamine is C.O=C(O)c1cccc(I)c1.[2H]C([2H])([2H])N(C(=O)c1cccc(I)c1)C([2H])([2H])[2H].[2H]C([2H])([2H])NC.
What is the InChIKey of 3-iodobenzoic acid;3-iodo-N,N-bis(trideuteriomethyl)benzamide;methane;1,1,1-trideuterio-N-methylmethanamine?
The InChIKey is JXAPFSAJTZSHLN-YNARBSEYSA-N. The full InChI is InChI=1S/C9H10INO.C7H5IO2.C2H7N.CH4/c1-11(2)9(12)7-4-3-5-8(10)6-7;8-6-3-1-2-5(4-6)7(9)10;1-3-2;/h3-6H,1-2H3;1-4H,(H,9,10);3H,1-2H3;1H4/i1D3,2D3;;1D3;.
What are the key properties of 3-iodobenzoic acid;3-iodo-N,N-bis(trideuteriomethyl)benzamide;methane;1,1,1-trideuterio-N-methylmethanamine?
3-iodobenzoic acid;3-iodo-N,N-bis(trideuteriomethyl)benzamide;methane;1,1,1-trideuterio-N-methylmethanamine has a molecular weight of 593.29 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodobenzoic acid;3-iodo-N,N-bis(trideuteriomethyl)benzamide;methane;1,1,1-trideuterio-N-methylmethanamine is sourced from PubChem (CID 159049112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).