2-[4-(tert-butylamino)-3-nitrobenzoyl]benzoic acid

C18H18N2O5 — CID 45319731

IUPAC2-[4-(tert-butylamino)-3-nitrobenzoyl]benzoic acid
SMILESCC(C)(C)Nc1ccc(C(=O)c2ccccc2C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O5/c1-18(2,3)19-14-9-8-11(10-15(14)20(24)25)16(21)12-6-4-5-7-13(12)17(22)23/h4-10,19H,1-3H3,(H,22,23)
InChIKeyJHEFZNASUQTOSC-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.73
Rot. Bonds5

About 2-[4-(tert-butylamino)-3-nitrobenzoyl]benzoic acid

2-[4-(tert-butylamino)-3-nitrobenzoyl]benzoic acid (PubChem CID 45319731) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 2-[4-(tert-butylamino)-3-nitrobenzoyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(tert-butylamino)-3-nitrobenzoyl]benzoic acid
PubChem CID45319731
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name2-[4-(tert-butylamino)-3-nitrobenzoyl]benzoic acid
SMILESCC(C)(C)Nc1ccc(C(=O)c2ccccc2C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O5/c1-18(2,3)19-14-9-8-11(10-15(14)20(24)25)16(21)12-6-4-5-7-13(12)17(22)23/h4-10,19H,1-3H3,(H,22,23)
InChIKeyJHEFZNASUQTOSC-UHFFFAOYSA-N
XLogP3.73
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[4-(dimethylamino)-3-nitrobenzoyl]benzoic acid
CID 3391041
4-anilino-3-nitrobenzoic acid
CID 3824366
2-[4-(2-fluorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid
CID 45318774
4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid
CID 83015837
N-tert-butyl-4-iodo-2-nitroaniline
CID 162381506
[4-[(4-hydroxyphenyl)methylamino]-3-nitrophenyl]-phenylmethanone
CID 47020734
4-(2,6-dibromoanilino)-3-nitrobenzoic acid
CID 107600877
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
4-(2-acetylbenzoyl)phthalic acid
CID 71123619
tert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-nitrobenzoate
CID 135323556
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795

Frequently Asked Questions

What is the IUPAC name of 2-[4-(tert-butylamino)-3-nitrobenzoyl]benzoic acid?
The IUPAC name of 2-[4-(tert-butylamino)-3-nitrobenzoyl]benzoic acid (CID 45319731) is 2-[4-(tert-butylamino)-3-nitrobenzoyl]benzoic acid.
What is the SMILES notation for 2-[4-(tert-butylamino)-3-nitrobenzoyl]benzoic acid?
The canonical SMILES for 2-[4-(tert-butylamino)-3-nitrobenzoyl]benzoic acid is CC(C)(C)Nc1ccc(C(=O)c2ccccc2C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(tert-butylamino)-3-nitrobenzoyl]benzoic acid?
The InChIKey is JHEFZNASUQTOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-18(2,3)19-14-9-8-11(10-15(14)20(24)25)16(21)12-6-4-5-7-13(12)17(22)23/h4-10,19H,1-3H3,(H,22,23).
What are the key properties of 2-[4-(tert-butylamino)-3-nitrobenzoyl]benzoic acid?
2-[4-(tert-butylamino)-3-nitrobenzoyl]benzoic acid has a molecular weight of 342.35 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(tert-butylamino)-3-nitrobenzoyl]benzoic acid is sourced from PubChem (CID 45319731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).