3-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]-5-nitrobenzoic acid

C16H20N2O7S — CID 119179470

IUPAC3-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]-5-nitrobenzoic acid
SMILESCCCCN(C(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H20N2O7S/c1-2-3-5-17(13-4-6-26(24,25)10-13)15(19)11-7-12(16(20)21)9-14(8-11)18(22)23/h7-9,13H,2-6,10H2,1H3,(H,20,21)
InChIKeyQTWHGIXVLIWNRM-UHFFFAOYSA-N
MW384.41 g/mol
LogP1.72
Rot. Bonds7

About 3-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]-5-nitrobenzoic acid

3-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]-5-nitrobenzoic acid (PubChem CID 119179470) has the molecular formula C16H20N2O7S and a molecular weight of 384.41 g/mol. Its IUPAC name is 3-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]-5-nitrobenzoic acid
PubChem CID119179470
Molecular FormulaC16H20N2O7S
Molecular Weight384.41 g/mol
Exact Mass384.10
IUPAC Name3-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]-5-nitrobenzoic acid
SMILESCCCCN(C(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H20N2O7S/c1-2-3-5-17(13-4-6-26(24,25)10-13)15(19)11-7-12(16(20)21)9-14(8-11)18(22)23/h7-9,13H,2-6,10H2,1H3,(H,20,21)
InChIKeyQTWHGIXVLIWNRM-UHFFFAOYSA-N
XLogP1.72
TPSA134.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide
CID 7259541
6-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]pyridine-2-carboxylic acid
CID 119179473
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)benzamide
CID 18573610
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-nitrobenzamide
CID 7222551
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-iodobenzamide
CID 55377393
N-butyl-N-(1,1-dioxothiolan-3-yl)-5-hydroxypyridine-3-carboxamide
CID 63858695
1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea
CID 8682331
2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-propylbenzamide
CID 8501608
N-butyl-3-(cyclopropanecarbonylamino)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 51321300
N-butyl-N-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybenzamide
CID 18573555
N-butyl-N-(1,1-dioxothiolan-3-yl)-1,3-thiazole-4-carboxamide
CID 62046166
N-butyl-3-(diethylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide
CID 55507710

Frequently Asked Questions

What is the IUPAC name of 3-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]-5-nitrobenzoic acid?
The IUPAC name of 3-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]-5-nitrobenzoic acid (CID 119179470) is 3-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]-5-nitrobenzoic acid.
What is the SMILES notation for 3-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]-5-nitrobenzoic acid?
The canonical SMILES for 3-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]-5-nitrobenzoic acid is CCCCN(C(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]-5-nitrobenzoic acid?
The InChIKey is QTWHGIXVLIWNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O7S/c1-2-3-5-17(13-4-6-26(24,25)10-13)15(19)11-7-12(16(20)21)9-14(8-11)18(22)23/h7-9,13H,2-6,10H2,1H3,(H,20,21).
What are the key properties of 3-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]-5-nitrobenzoic acid?
3-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]-5-nitrobenzoic acid has a molecular weight of 384.41 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]-5-nitrobenzoic acid is sourced from PubChem (CID 119179470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).