4-(butanoylamino)-3-methyl-5-nitrobenzoic acid;titanium;trihydrochloride

C12H17Cl3N2O5Ti — CID 175349898

IUPAC4-(butanoylamino)-3-methyl-5-nitrobenzoic acid;titanium;trihydrochloride
SMILESCCCC(=O)Nc1c(C)cc(C(=O)O)cc1[N+](=O)[O-].Cl.Cl.Cl.[Ti]
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;
InChIKeyGRUKLQCCNMCCID-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.60
Rot. Bonds5

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

4-(butanoylamino)-3-methyl-5-nitrobenzoic acid;titanium;trihydrochloride (PubChem CID 175349898) has the molecular formula C12H17Cl3N2O5Ti and a molecular weight of 423.50 g/mol. Its IUPAC name is 4-(butanoylamino)-3-methyl-5-nitrobenzoic acid;titanium;trihydrochloride.

Molecular Properties

Compound Name4-(butanoylamino)-3-methyl-5-nitrobenzoic acid;titanium;trihydrochloride
PubChem CID175349898
Molecular FormulaC12H17Cl3N2O5Ti
Molecular Weight423.50 g/mol
Exact Mass421.97
IUPAC Name4-(butanoylamino)-3-methyl-5-nitrobenzoic acid;titanium;trihydrochloride
SMILESCCCC(=O)Nc1c(C)cc(C(=O)O)cc1[N+](=O)[O-].Cl.Cl.Cl.[Ti]
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;
InChIKeyGRUKLQCCNMCCID-UHFFFAOYSA-N
XLogP3.60
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.60
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;trichlorotitanium
CID 175349897
N-(2,4-dimethyl-6-nitrophenyl)propanamide
CID 66522913
4-(methylamino)-3,5-dinitrobenzoic acid
CID 3533426
4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid
CID 7103891
4-acetamido-3-chloro-5-nitrobenzoic acid
CID 154365405
3-methoxy-5-nitro-4-(propylamino)benzoic acid
CID 166624997
3,5-dinitro-4-[(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 10019069
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-(4,5-diethoxy-2-nitrophenyl)butanamide
CID 86912973
3-bromo-2-(butanoylamino)-5-methylbenzoic acid
CID 47069657

Frequently Asked Questions

What is the IUPAC name of 4-(butanoylamino)-3-methyl-5-nitrobenzoic acid;titanium;trihydrochloride?
The IUPAC name of 4-(butanoylamino)-3-methyl-5-nitrobenzoic acid;titanium;trihydrochloride (CID 175349898) is 4-(butanoylamino)-3-methyl-5-nitrobenzoic acid;titanium;trihydrochloride.
What is the SMILES notation for 4-(butanoylamino)-3-methyl-5-nitrobenzoic acid;titanium;trihydrochloride?
The canonical SMILES for 4-(butanoylamino)-3-methyl-5-nitrobenzoic acid;titanium;trihydrochloride is CCCC(=O)Nc1c(C)cc(C(=O)O)cc1[N+](=O)[O-].Cl.Cl.Cl.[Ti].
What is the InChIKey of 4-(butanoylamino)-3-methyl-5-nitrobenzoic acid;titanium;trihydrochloride?
The InChIKey is GRUKLQCCNMCCID-UHFFFAOYSA-N. 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;.
What are the key properties of 4-(butanoylamino)-3-methyl-5-nitrobenzoic acid;titanium;trihydrochloride?
4-(butanoylamino)-3-methyl-5-nitrobenzoic acid;titanium;trihydrochloride has a molecular weight of 423.50 g/mol, XLogP of 3.60, 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;titanium;trihydrochloride is sourced from PubChem (CID 175349898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).