3-chloro-5-nitro-2-(2-propan-2-ylpyrrolidin-1-yl)benzoic acid

C14H17ClN2O4 — CID 107190883

IUPAC3-chloro-5-nitro-2-(2-propan-2-ylpyrrolidin-1-yl)benzoic acid
SMILESCC(C)C1CCCN1c1c(Cl)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C14H17ClN2O4/c1-8(2)12-4-3-5-16(12)13-10(14(18)19)6-9(17(20)21)7-11(13)15/h6-8,12H,3-5H2,1-2H3,(H,18,19)
InChIKeyKVVJQWNBEYYAKK-UHFFFAOYSA-N
MW312.75 g/mol
LogP3.57
Rot. Bonds4

About 3-chloro-5-nitro-2-(2-propan-2-ylpyrrolidin-1-yl)benzoic acid

3-chloro-5-nitro-2-(2-propan-2-ylpyrrolidin-1-yl)benzoic acid (PubChem CID 107190883) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 3-chloro-5-nitro-2-(2-propan-2-ylpyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-chloro-5-nitro-2-(2-propan-2-ylpyrrolidin-1-yl)benzoic acid
PubChem CID107190883
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name3-chloro-5-nitro-2-(2-propan-2-ylpyrrolidin-1-yl)benzoic acid
SMILESCC(C)C1CCCN1c1c(Cl)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C14H17ClN2O4/c1-8(2)12-4-3-5-16(12)13-10(14(18)19)6-9(17(20)21)7-11(13)15/h6-8,12H,3-5H2,1-2H3,(H,18,19)
InChIKeyKVVJQWNBEYYAKK-UHFFFAOYSA-N
XLogP3.57
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 53.57
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-nitro-2-(2-propan-2-ylpyrrolidin-1-yl)benzoic acid?
The IUPAC name of 3-chloro-5-nitro-2-(2-propan-2-ylpyrrolidin-1-yl)benzoic acid (CID 107190883) is 3-chloro-5-nitro-2-(2-propan-2-ylpyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 3-chloro-5-nitro-2-(2-propan-2-ylpyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 3-chloro-5-nitro-2-(2-propan-2-ylpyrrolidin-1-yl)benzoic acid is CC(C)C1CCCN1c1c(Cl)cc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 3-chloro-5-nitro-2-(2-propan-2-ylpyrrolidin-1-yl)benzoic acid?
The InChIKey is KVVJQWNBEYYAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-8(2)12-4-3-5-16(12)13-10(14(18)19)6-9(17(20)21)7-11(13)15/h6-8,12H,3-5H2,1-2H3,(H,18,19).
What are the key properties of 3-chloro-5-nitro-2-(2-propan-2-ylpyrrolidin-1-yl)benzoic acid?
3-chloro-5-nitro-2-(2-propan-2-ylpyrrolidin-1-yl)benzoic acid has a molecular weight of 312.75 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-nitro-2-(2-propan-2-ylpyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 107190883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).