3,5-dinitrobenzoic acid;4-iodoaniline

C13H10IN3O6 — CID 139205454

IUPAC3,5-dinitrobenzoic acid;4-iodoaniline
SMILESNc1ccc(I)cc1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C7H4N2O6.C6H6IN/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;7-5-1-3-6(8)4-2-5/h1-3H,(H,10,11);1-4H,8H2
InChIKeyDUKUXJKBCIUXCU-UHFFFAOYSA-N
MW431.14 g/mol
LogP3.07
Rot. Bonds3

About 3,5-dinitrobenzoic acid;4-iodoaniline

3,5-dinitrobenzoic acid;4-iodoaniline (PubChem CID 139205454) has the molecular formula C13H10IN3O6 and a molecular weight of 431.14 g/mol. Its IUPAC name is 3,5-dinitrobenzoic acid;4-iodoaniline.

Molecular Properties

Compound Name3,5-dinitrobenzoic acid;4-iodoaniline
PubChem CID139205454
Molecular FormulaC13H10IN3O6
Molecular Weight431.14 g/mol
Exact Mass430.96
IUPAC Name3,5-dinitrobenzoic acid;4-iodoaniline
SMILESNc1ccc(I)cc1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C7H4N2O6.C6H6IN/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;7-5-1-3-6(8)4-2-5/h1-3H,(H,10,11);1-4H,8H2
InChIKeyDUKUXJKBCIUXCU-UHFFFAOYSA-N
XLogP3.07
TPSA149.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.14
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
bis(4-aminobenzoic acid);2-methyl-1,3,5-trinitrobenzene
CID 139144886
3,5-dinitrobenzoic acid;piperazine
CID 54602431
5-aminobenzene-1,3-dicarboxylic acid;benzene-1,4-diamine
CID 142851105
3-nitro-5-nitrosobenzoic acid
CID 57413413
4-(4-iodoanilino)-3,5-dinitrobenzoic acid
CID 23797171
3-(4-hydroxyphenyl)-5-nitrobenzoic acid
CID 53225002
3-aminobenzoic acid;3,5-dinitrobenzoic acid;pyridine-4-carboxamide
CID 139198477
4-(3-amino-5-nitrophenoxy)benzoic acid
CID 174260769
(3-carboxy-5-nitrophenyl)-trifluoroboranuide
CID 44717204
3-(4-iodophenoxy)-5-nitroaniline
CID 5057933
3-nitro-5-(sulfinomethyl)benzoic acid
CID 174636409

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitrobenzoic acid;4-iodoaniline?
The IUPAC name of 3,5-dinitrobenzoic acid;4-iodoaniline (CID 139205454) is 3,5-dinitrobenzoic acid;4-iodoaniline.
What is the SMILES notation for 3,5-dinitrobenzoic acid;4-iodoaniline?
The canonical SMILES for 3,5-dinitrobenzoic acid;4-iodoaniline is Nc1ccc(I)cc1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitrobenzoic acid;4-iodoaniline?
The InChIKey is DUKUXJKBCIUXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O6.C6H6IN/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;7-5-1-3-6(8)4-2-5/h1-3H,(H,10,11);1-4H,8H2.
What are the key properties of 3,5-dinitrobenzoic acid;4-iodoaniline?
3,5-dinitrobenzoic acid;4-iodoaniline has a molecular weight of 431.14 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitrobenzoic acid;4-iodoaniline is sourced from PubChem (CID 139205454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).