4-(butanoylamino)-3-methyl-5-nitrobenzoic acid;trichlorotitanium

C12H14Cl3N2O5Ti — CID 175349897

IUPAC4-(butanoylamino)-3-methyl-5-nitrobenzoic acid;trichlorotitanium
SMILESCCCC(=O)Nc1c(C)cc(C(=O)O)cc1[N+](=O)[O-].Cl[Ti](Cl)Cl
InChIInChI=1S/C12H14N2O5.3ClH.Ti/c1-3-4-10(15)13-11-7(2)5-8(12(16)17)6-9(11)14(18)19;;;;/h5-6H,3-4H2,1-2H3,(H,13,15)(H,16,17);3*1H;/q;;;;+3/p-3
InChIKeyGLKQUFNQSKZNSO-UHFFFAOYSA-K
MW420.48 g/mol
LogP4.41
Rot. Bonds5

About 4-(butanoylamino)-3-methyl-5-nitrobenzoic acid;trichlorotitanium

4-(butanoylamino)-3-methyl-5-nitrobenzoic acid;trichlorotitanium (PubChem CID 175349897) has the molecular formula C12H14Cl3N2O5Ti and a molecular weight of 420.48 g/mol. Its IUPAC name is 4-(butanoylamino)-3-methyl-5-nitrobenzoic acid;trichlorotitanium.

Molecular Properties

Compound Name4-(butanoylamino)-3-methyl-5-nitrobenzoic acid;trichlorotitanium
PubChem CID175349897
Molecular FormulaC12H14Cl3N2O5Ti
Molecular Weight420.48 g/mol
Exact Mass418.94
IUPAC Name4-(butanoylamino)-3-methyl-5-nitrobenzoic acid;trichlorotitanium
SMILESCCCC(=O)Nc1c(C)cc(C(=O)O)cc1[N+](=O)[O-].Cl[Ti](Cl)Cl
InChIInChI=1S/C12H14N2O5.3ClH.Ti/c1-3-4-10(15)13-11-7(2)5-8(12(16)17)6-9(11)14(18)19;;;;/h5-6H,3-4H2,1-2H3,(H,13,15)(H,16,17);3*1H;/q;;;;+3/p-3
InChIKeyGLKQUFNQSKZNSO-UHFFFAOYSA-K
XLogP4.41
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(butanoylamino)-3-methyl-5-nitrobenzoic acid;titanium;trihydrochloride
CID 175349898
N-(2,4-dimethyl-6-nitrophenyl)propanamide
CID 66522913
4-(methylamino)-3,5-dinitrobenzoic acid
CID 3533426
4-acetamido-3-chloro-5-nitrobenzoic acid
CID 154365405
4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid
CID 7103891
3-methoxy-5-nitro-4-(propylamino)benzoic acid
CID 166624997
3,5-dinitro-4-[(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 10019069
3-chloro-4-methyl-5-nitrobenzoic acid
CID 22107457
methyl 3-(butanoylamino)-4-nitrothiophene-2-carboxylate
CID 139628405
N-(4-methoxy-2,6-dimethylphenyl)butanamide
CID 155118629
3-(2-hydroxyethylamino)-4-methyl-5-nitrobenzoic acid
CID 62487645
N-(5-chloro-2-methyl-4-nitrophenyl)hexanamide
CID 17102172

Frequently Asked Questions

What is the IUPAC name of 4-(butanoylamino)-3-methyl-5-nitrobenzoic acid;trichlorotitanium?
The IUPAC name of 4-(butanoylamino)-3-methyl-5-nitrobenzoic acid;trichlorotitanium (CID 175349897) is 4-(butanoylamino)-3-methyl-5-nitrobenzoic acid;trichlorotitanium.
What is the SMILES notation for 4-(butanoylamino)-3-methyl-5-nitrobenzoic acid;trichlorotitanium?
The canonical SMILES for 4-(butanoylamino)-3-methyl-5-nitrobenzoic acid;trichlorotitanium is CCCC(=O)Nc1c(C)cc(C(=O)O)cc1[N+](=O)[O-].Cl[Ti](Cl)Cl.
What is the InChIKey of 4-(butanoylamino)-3-methyl-5-nitrobenzoic acid;trichlorotitanium?
The InChIKey is GLKQUFNQSKZNSO-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H14N2O5.3ClH.Ti/c1-3-4-10(15)13-11-7(2)5-8(12(16)17)6-9(11)14(18)19;;;;/h5-6H,3-4H2,1-2H3,(H,13,15)(H,16,17);3*1H;/q;;;;+3/p-3.
What are the key properties of 4-(butanoylamino)-3-methyl-5-nitrobenzoic acid;trichlorotitanium?
4-(butanoylamino)-3-methyl-5-nitrobenzoic acid;trichlorotitanium has a molecular weight of 420.48 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butanoylamino)-3-methyl-5-nitrobenzoic acid;trichlorotitanium is sourced from PubChem (CID 175349897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).